GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473032
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2InXe2
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: -1044.42140006 Eh

alpha-alpha T2 = 0.5901716590e-01 E2 = -0.3091844880e+00
alpha-beta T2 = 0.2714683759e+00 E2 = -0.1219571044e+01
beta-beta T2 = 0.5901716590e-01 E2 = -0.3091844880e+00
ANorm 0.1178771694e+01
E2 -0.1837940020e+01
EUMP2 -0.10462593400830e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -15.5767 15.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5539 -78.5539 -10.7854 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1044.42140006 Eh
Zero-point correction 0.003822 Eh
Thermal correction to Energy 0.012864 Eh
Thermal correction to Enthalpy 0.013808 Eh
Thermal correction to Gibbs Free Energy -0.039189 Eh
Sum of electronic and zero-point Energies -1046.255518 Eh
Sum of electronic and thermal Energies -1046.246476 Eh
Sum of electronic and thermal Enthalpies -1046.245532 Eh
Sum of electronic and thermal Free Energies -1046.298529 Eh

alpha-alpha T2 = 0.5901716802e-01 E2 = -0.3091844905e+00
alpha-beta T2 = 0.2714683869e+00 E2 = -0.1219571054e+01
beta-beta T2 = 0.5901716802e-01 E2 = -0.3091844905e+00
ANorm 0.1667034926e+01
E2 -0.1837940034e+01
EUMP2 -0.10462593400970e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -15.5767 15.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5539 -78.5539 -10.7854 0.0000 0.0000 0.0000

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