GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473022
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2778.43361255 Eh

alpha-alpha T2 = 0.5522979218e-01 E2 = -0.2939818889e+00
alpha-beta T2 = 0.2593268070e+00 E2 = -0.1180295108e+01
beta-beta T2 = 0.5522979218e-01 E2 = -0.2939818889e+00
ANorm 0.1170378738e+01
E2 -0.1768258885e+01
EUMP2 -0.27802018714319e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1121 4.2389 0.0000 4.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0542 -61.8018 -72.2519 1.3863 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2778.43361255 Eh
Zero-point correction 0.003958 Eh
Thermal correction to Energy 0.012414 Eh
Thermal correction to Enthalpy 0.013358 Eh
Thermal correction to Gibbs Free Energy -0.037621 Eh
Sum of electronic and zero-point Energies -2780.197913 Eh
Sum of electronic and thermal Energies -2780.189458 Eh
Sum of electronic and thermal Enthalpies -2780.188514 Eh
Sum of electronic and thermal Free Energies -2780.239493 Eh

alpha-alpha T2 = 0.5522979250e-01 E2 = -0.2939818898e+00
alpha-beta T2 = 0.2593268082e+00 E2 = -0.1180295110e+01
beta-beta T2 = 0.5522979250e-01 E2 = -0.2939818898e+00
ANorm 0.1655165486e+01
E2 -0.1768258890e+01
EUMP2 -0.27802018714366e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1121 4.2389 0.0000 4.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0542 -61.8018 -72.2519 1.3863 0.0000 0.0000

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