GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473020
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2778.43320484 Eh

alpha-alpha T2 = 0.5477212534e-01 E2 = -0.2931831895e+00
alpha-beta T2 = 0.2585574850e+00 E2 = -0.1178457473e+01
beta-beta T2 = 0.5477212534e-01 E2 = -0.2931831895e+00
ANorm 0.1169658812e+01
E2 -0.1764823852e+01
EUMP2 -0.27801980286930e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -15.4916 15.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3864 -72.3864 -3.6774 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2778.43320484 Eh
Zero-point correction 0.003889 Eh
Thermal correction to Energy 0.012872 Eh
Thermal correction to Enthalpy 0.013816 Eh
Thermal correction to Gibbs Free Energy -0.037819 Eh
Sum of electronic and zero-point Energies -2780.194139 Eh
Sum of electronic and thermal Energies -2780.185157 Eh
Sum of electronic and thermal Enthalpies -2780.184213 Eh
Sum of electronic and thermal Free Energies -2780.235848 Eh

alpha-alpha T2 = 0.5477212269e-01 E2 = -0.2931831847e+00
alpha-beta T2 = 0.2585574712e+00 E2 = -0.1178457455e+01
beta-beta T2 = 0.5477212269e-01 E2 = -0.2931831847e+00
ANorm 0.1654147343e+01
E2 -0.1764823825e+01
EUMP2 -0.27801980286655e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -15.4916 15.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3864 -72.3864 -3.6775 0.0000 0.0000 0.0000

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