GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473014
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: -2450.13584803 Eh

alpha-alpha T2 = 0.3711684348e-01 E2 = -0.1950509042e+00
alpha-beta T2 = 0.1878450843e+00 E2 = -0.8470849825e+00
beta-beta T2 = 0.3711684348e-01 E2 = -0.1950509042e+00
ANorm 0.1123422793e+01
E2 -0.1237186791e+01
EUMP2 -0.24513730348252e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.9449 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8900 -45.8900 -26.0478 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2450.13584803 Eh
Zero-point correction 0.003822 Eh
Thermal correction to Energy 0.010053 Eh
Thermal correction to Enthalpy 0.010997 Eh
Thermal correction to Gibbs Free Energy -0.027245 Eh
Sum of electronic and zero-point Energies -2451.369213 Eh
Sum of electronic and thermal Energies -2451.362982 Eh
Sum of electronic and thermal Enthalpies -2451.362038 Eh
Sum of electronic and thermal Free Energies -2451.400280 Eh

alpha-alpha T2 = 0.3711684368e-01 E2 = -0.1950509039e+00
alpha-beta T2 = 0.1878450861e+00 E2 = -0.8470849817e+00
beta-beta T2 = 0.3711684368e-01 E2 = -0.1950509039e+00
ANorm 0.1588759751e+01
E2 -0.1237186789e+01
EUMP2 -0.24513730348238e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.9449 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8900 -45.8900 -26.0478 0.0000 0.0000 0.0000

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