GENERAL INFO

Title: brf3_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321993
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: BrCl3
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.002957 Eh
Thermal correction to Energy 0.009097 Eh
Thermal correction to Enthalpy 0.010041 Eh
Thermal correction to Gibbs Free Energy -0.029043 Eh
Sum of electronic and zero-point Energies -3953.764817 Eh
Sum of electronic and thermal Energies -3953.758676 Eh
Sum of electronic and thermal Enthalpies -3953.757732 Eh
Sum of electronic and thermal Free Energies -3953.796817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5305 0.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3861 -65.8473 -51.0402 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -3953.7677736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5305 0.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3861 -65.8473 -51.0402 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -3953.7677736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5305 0.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3861 -65.8473 -51.0402 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -3953.7677736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5305 0.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3861 -65.8473 -51.0402 0.0000 0.0000 0.0000

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