GENERAL INFO

Title: 2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473021
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: -2778.41619979 Eh

alpha-alpha T2 = 0.5992118519e-01 E2 = -0.3016222737e+00
alpha-beta T2 = 0.2652473784e+00 E2 = -0.1191117370e+01
beta-beta T2 = 0.5992118519e-01 E2 = -0.3016222737e+00
ANorm 0.1176898360e+01
E2 -0.1794361917e+01
EUMP2 -0.27802105617049e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4056 1.5812 0.0000 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8961 -82.0355 -70.3368 -12.6003 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2778.41619979 Eh
Zero-point correction 0.004761 Eh
Thermal correction to Energy 0.012851 Eh
Thermal correction to Enthalpy 0.013795 Eh
Thermal correction to Gibbs Free Energy -0.034035 Eh
Sum of electronic and zero-point Energies -2780.205801 Eh
Sum of electronic and thermal Energies -2780.197711 Eh
Sum of electronic and thermal Enthalpies -2780.196767 Eh
Sum of electronic and thermal Free Energies -2780.244596 Eh

alpha-alpha T2 = 0.5992118581e-01 E2 = -0.3016222750e+00
alpha-beta T2 = 0.2652473838e+00 E2 = -0.1191117376e+01
beta-beta T2 = 0.5992118581e-01 E2 = -0.3016222750e+00
ANorm 0.1664385626e+01
E2 -0.1794361926e+01
EUMP2 -0.27802105617139e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4056 1.5812 0.0000 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8961 -82.0355 -70.3368 -12.6003 0.0000 0.0000

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