GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473019
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2GaXe2
Calculation type: Geometry optimization Minimum
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2778.58499063 Eh

alpha-alpha T2 = 0.5652737194e-01 E2 = -0.2967145720e+00
alpha-beta T2 = 0.2424827840e+00 E2 = -0.1166776813e+01
beta-beta T2 = 0.5652737194e-01 E2 = -0.2967145720e+00
ANorm 0.1164275538e+01
E2 -0.1760205957e+01
EUMP2 -0.27803451965817e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -6.4098 6.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0705 -81.2386 -46.0873 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2778.58499063 Eh
Zero-point correction 0.005108 Eh
Thermal correction to Energy 0.013384 Eh
Thermal correction to Enthalpy 0.014328 Eh
Thermal correction to Gibbs Free Energy -0.036331 Eh
Sum of electronic and zero-point Energies -2780.340089 Eh
Sum of electronic and thermal Energies -2780.331813 Eh
Sum of electronic and thermal Enthalpies -2780.330868 Eh
Sum of electronic and thermal Free Energies -2780.381528 Eh

alpha-alpha T2 = 0.5652737079e-01 E2 = -0.2967145684e+00
alpha-beta T2 = 0.2424827806e+00 E2 = -0.1166776802e+01
beta-beta T2 = 0.5652737079e-01 E2 = -0.2967145684e+00
ANorm 0.1646534252e+01
E2 -0.1760205938e+01
EUMP2 -0.27803451965635e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -6.4098 6.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0705 -81.2386 -46.0873 -0.0000 -0.0000 -0.0000

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