GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473016
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2450.08601376 Eh

alpha-alpha T2 = 0.3638166604e-01 E2 = -0.1902378097e+00
alpha-beta T2 = 0.1920628475e+00 E2 = -0.8401926539e+00
beta-beta T2 = 0.3638166604e-01 E2 = -0.1902378097e+00
ANorm 0.1124644913e+01
E2 -0.1220668273e+01
EUMP2 -0.24513066820362e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7299 -4.5503 -0.0000 5.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2842 -32.4427 -47.0628 5.1680 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2450.08601376 Eh
Zero-point correction 0.002827 Eh
Thermal correction to Energy 0.009884 Eh
Thermal correction to Enthalpy 0.010828 Eh
Thermal correction to Gibbs Free Energy -0.035792 Eh
Sum of electronic and zero-point Energies -2451.303855 Eh
Sum of electronic and thermal Energies -2451.296798 Eh
Sum of electronic and thermal Enthalpies -2451.295854 Eh
Sum of electronic and thermal Free Energies -2451.342474 Eh

alpha-alpha T2 = 0.3638166667e-01 E2 = -0.1902378122e+00
alpha-beta T2 = 0.1920628496e+00 E2 = -0.8401926626e+00
beta-beta T2 = 0.3638166667e-01 E2 = -0.1902378122e+00
ANorm 0.1590488090e+01
E2 -0.1220668287e+01
EUMP2 -0.24513066820498e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7299 -4.5503 0.0000 5.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2842 -32.4427 -47.0628 5.1680 -0.0000 0.0000

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