GENERAL INFO

Title: xef6_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321976
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: F6Xe
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 0.010780 Eh
Thermal correction to Energy 0.020589 Eh
Thermal correction to Enthalpy 0.021533 Eh
Thermal correction to Gibbs Free Energy -0.025864 Eh
Sum of electronic and zero-point Energies -927.415064 Eh
Sum of electronic and thermal Energies -927.405256 Eh
Sum of electronic and thermal Enthalpies -927.404312 Eh
Sum of electronic and thermal Free Energies -927.451708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0001 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3151 -60.3039 -60.2974 -0.0001 0.0015 0.0003

JOB |

Energies


Energy Value Units
HF -927.4258443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0001 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3151 -60.3039 -60.2974 -0.0001 0.0015 0.0003

JOB |

Energies


Energy Value Units
HF -927.4258443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0001 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3151 -60.3039 -60.2974 -0.0001 0.0015 0.0003

JOB |

Energies


Energy Value Units
HF -927.4258443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0001 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3151 -60.3039 -60.2974 -0.0001 0.0015 0.0003

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