GENERAL INFO

Title: /Br- Br-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322444
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula:
Calculation type: Single point Minimum
Method(s): RHF RB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -2544.53229064 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016176 Eh
Sum of electronic and zero-point Energies -2544.532291 Eh
Sum of electronic and thermal Energies -2544.530874 Eh
Sum of electronic and thermal Enthalpies -2544.529930 Eh
Sum of electronic and thermal Free Energies -2544.548466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6442 -17.6442 -17.6442 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016176 Eh
Sum of electronic and zero-point Energies -2560.096597 Eh
Sum of electronic and thermal Energies -2560.095180 Eh
Sum of electronic and thermal Enthalpies -2560.094236 Eh
Sum of electronic and thermal Free Energies -2560.112772 Eh

JOB |

Energies

Energy Value Units
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016176 Eh
Sum of electronic and zero-point Energies -2569.937501 Eh
Sum of electronic and thermal Energies -2569.936085 Eh
Sum of electronic and thermal Enthalpies -2569.935141 Eh
Sum of electronic and thermal Free Energies -2569.953677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7357 -21.7357 -21.7357 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016176 Eh
Sum of electronic and zero-point Energies -2569.971269 Eh
Sum of electronic and thermal Energies -2569.969853 Eh
Sum of electronic and thermal Enthalpies -2569.968909 Eh
Sum of electronic and thermal Free Energies -2569.987445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2086 -24.2086 -24.2086 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.016176 Eh
Sum of electronic and zero-point Energies -2571.803183 Eh
Sum of electronic and thermal Energies -2571.801767 Eh
Sum of electronic and thermal Enthalpies -2571.800823 Eh
Sum of electronic and thermal Free Energies -2571.819359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8896 -24.8896 -24.8896 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2571.89770194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5843 -23.5843 -23.5843 0.0000 0.0000 0.0000

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