GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473013
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2GaXe
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: -2450.10946807 Eh

alpha-alpha T2 = 0.4108235221e-01 E2 = -0.2011423252e+00
alpha-beta T2 = 0.1940029574e+00 E2 = -0.8558124573e+00
beta-beta T2 = 0.4108235221e-01 E2 = -0.2011423252e+00
ANorm 0.1129675910e+01
E2 -0.1258097108e+01
EUMP2 -0.24513675651737e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.8462 3.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5703 -44.5703 -56.8280 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2450.10946807 Eh
Zero-point correction 0.004393 Eh
Thermal correction to Energy 0.010503 Eh
Thermal correction to Enthalpy 0.011447 Eh
Thermal correction to Gibbs Free Energy -0.026088 Eh
Sum of electronic and zero-point Energies -2451.363172 Eh
Sum of electronic and thermal Energies -2451.357062 Eh
Sum of electronic and thermal Enthalpies -2451.356118 Eh
Sum of electronic and thermal Free Energies -2451.393654 Eh

alpha-alpha T2 = 0.4108235237e-01 E2 = -0.2011423248e+00
alpha-beta T2 = 0.1940029589e+00 E2 = -0.8558124567e+00
beta-beta T2 = 0.4108235237e-01 E2 = -0.2011423248e+00
ANorm 0.1597602994e+01
E2 -0.1258097106e+01
EUMP2 -0.24513675651724e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.8462 3.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5703 -44.5703 -56.8280 0.0000 0.0000 0.0000

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