GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473015
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: -2450.06161053 Eh

alpha-alpha T2 = 0.3985339148e-01 E2 = -0.1980156861e+00
alpha-beta T2 = 0.2084827594e+00 E2 = -0.8619838245e+00
beta-beta T2 = 0.3985339148e-01 E2 = -0.1980156861e+00
ANorm 0.1134984380e+01
E2 -0.1258015197e+01
EUMP2 -0.24513196257299e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.8993 3.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3295 -46.3295 -3.0161 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2450.06161053 Eh
Zero-point correction 0.002882 Eh
Thermal correction to Energy 0.009575 Eh
Thermal correction to Enthalpy 0.010519 Eh
Thermal correction to Gibbs Free Energy -0.029213 Eh
Sum of electronic and zero-point Energies -2451.316744 Eh
Sum of electronic and thermal Energies -2451.310051 Eh
Sum of electronic and thermal Enthalpies -2451.309107 Eh
Sum of electronic and thermal Free Energies -2451.348839 Eh

alpha-alpha T2 = 0.3985338904e-01 E2 = -0.1980156813e+00
alpha-beta T2 = 0.2084827469e+00 E2 = -0.8619838090e+00
beta-beta T2 = 0.3985338904e-01 E2 = -0.1980156813e+00
ANorm 0.1605110292e+01
E2 -0.1258015172e+01
EUMP2 -0.24513196257048e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.8993 3.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3295 -46.3295 -3.0161 0.0000 0.0000 0.0000

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