GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473018
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: -2778.60182185 Eh

alpha-alpha T2 = 0.5695383939e-01 E2 = -0.2981939401e+00
alpha-beta T2 = 0.2432826508e+00 E2 = -0.1170737276e+01
beta-beta T2 = 0.5695383939e-01 E2 = -0.2981939401e+00
ANorm 0.1164985120e+01
E2 -0.1767125156e+01
EUMP2 -0.27803689470020e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.3841 2.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7748 -81.2968 -70.3947 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2778.60182185 Eh
Zero-point correction 0.005419 Eh
Thermal correction to Energy 0.013313 Eh
Thermal correction to Enthalpy 0.014257 Eh
Thermal correction to Gibbs Free Energy -0.031984 Eh
Sum of electronic and zero-point Energies -2780.363528 Eh
Sum of electronic and thermal Energies -2780.355634 Eh
Sum of electronic and thermal Enthalpies -2780.354690 Eh
Sum of electronic and thermal Free Energies -2780.400931 Eh

alpha-alpha T2 = 0.5695383871e-01 E2 = -0.2981939391e+00
alpha-beta T2 = 0.2432826481e+00 E2 = -0.1170737273e+01
beta-beta T2 = 0.5695383871e-01 E2 = -0.2981939391e+00
ANorm 0.1647537754e+01
E2 -0.1767125151e+01
EUMP2 -0.27803689469967e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.3841 2.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7748 -81.2968 -70.3947 -0.0000 0.0000 0.0000

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