GENERAL INFO

Title: sf6_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321982
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: F6S
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 OH NOp 48

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.022144 Eh
Thermal correction to Energy 0.027553 Eh
Thermal correction to Enthalpy 0.028497 Eh
Thermal correction to Gibbs Free Energy -0.004491 Eh
Sum of electronic and zero-point Energies -996.315092 Eh
Sum of electronic and thermal Energies -996.309683 Eh
Sum of electronic and thermal Enthalpies -996.308739 Eh
Sum of electronic and thermal Free Energies -996.341727 Eh

IR spectrum

Selected frequency:

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
-42.7616 -42.7616 -42.7616 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -996.3372361 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
-42.7616 -42.7616 -42.7616 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -996.3372361 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
-42.7616 -42.7616 -42.7616 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -996.3372361 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
-42.7616 -42.7616 -42.7616 0.0000 0.0000 0.0000

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