GENERAL INFO

Title: asf5_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321996
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: AsF5
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 0.013268 Eh
Thermal correction to Energy 0.019707 Eh
Thermal correction to Enthalpy 0.020651 Eh
Thermal correction to Gibbs Free Energy -0.018034 Eh
Sum of electronic and zero-point Energies -2734.240078 Eh
Sum of electronic and thermal Energies -2734.233638 Eh
Sum of electronic and thermal Enthalpies -2734.232694 Eh
Sum of electronic and thermal Free Energies -2734.271379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0025 -0.0018 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9349 -42.0715 -42.0340 0.0001 -0.0018 0.0003

JOB |

Energies


Energy Value Units
HF -2734.2533454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0025 -0.0018 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9349 -42.0715 -42.0340 0.0001 -0.0018 0.0003

JOB |

Energies


Energy Value Units
HF -2734.2533454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0025 -0.0018 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9349 -42.0715 -42.0340 0.0001 -0.0018 0.0003

JOB |

Energies


Energy Value Units
HF -2734.2533454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0025 -0.0018 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9349 -42.0715 -42.0340 0.0001 -0.0018 0.0003

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