GENERAL INFO

Title: xef4_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321978
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: F4Xe
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 CS NOp 2

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.007425 Eh
Thermal correction to Energy 0.013812 Eh
Thermal correction to Enthalpy 0.014756 Eh
Thermal correction to Gibbs Free Energy -0.024240 Eh
Sum of electronic and zero-point Energies -728.091851 Eh
Sum of electronic and thermal Energies -728.085465 Eh
Sum of electronic and thermal Enthalpies -728.084520 Eh
Sum of electronic and thermal Free Energies -728.123517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0003 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0877 -53.0831 -42.4213 0.0012 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -728.0992767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0003 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0877 -53.0831 -42.4213 0.0012 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -728.0992767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0003 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0877 -53.0831 -42.4213 0.0012 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -728.0992767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0003 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0877 -53.0831 -42.4213 0.0012 0.0000 0.0000

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