GENERAL INFO

Title: xef5cl_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321977
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: ClF5Xe
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 C1 NOp 1

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.010150 Eh
Thermal correction to Energy 0.020134 Eh
Thermal correction to Enthalpy 0.021078 Eh
Thermal correction to Gibbs Free Energy -0.026836 Eh
Sum of electronic and zero-point Energies -1287.738801 Eh
Sum of electronic and thermal Energies -1287.728818 Eh
Sum of electronic and thermal Enthalpies -1287.727873 Eh
Sum of electronic and thermal Free Energies -1287.775788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 -0.0003 0.0003 1.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4068 -68.3701 -68.3605 0.0005 -0.0022 0.0003

JOB |

Energies


Energy Value Units
HF -1287.7489515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 -0.0003 0.0003 1.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4068 -68.3701 -68.3605 0.0005 -0.0022 0.0003

JOB |

Energies


Energy Value Units
HF -1287.7489515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 -0.0003 0.0003 1.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4068 -68.3701 -68.3605 0.0005 -0.0022 0.0003

JOB |

Energies


Energy Value Units
HF -1287.7489515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 -0.0003 0.0003 1.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4068 -68.3701 -68.3605 0.0005 -0.0022 0.0003

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