GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473012
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2450.28659419 Eh

alpha-alpha T2 = 0.3870576048e-01 E2 = -0.1982336506e+00
alpha-beta T2 = 0.1715784062e+00 E2 = -0.8346878962e+00
beta-beta T2 = 0.3870576048e-01 E2 = -0.1982336506e+00
ANorm 0.1117582179e+01
E2 -0.1231155197e+01
EUMP2 -0.24515177493864e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7945 0.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6922 -54.8224 -36.1352 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2450.28659419 Eh
Zero-point correction 0.004977 Eh
Thermal correction to Energy 0.010557 Eh
Thermal correction to Enthalpy 0.011501 Eh
Thermal correction to Gibbs Free Energy -0.026927 Eh
Sum of electronic and zero-point Energies -2451.512772 Eh
Sum of electronic and thermal Energies -2451.507193 Eh
Sum of electronic and thermal Enthalpies -2451.506248 Eh
Sum of electronic and thermal Free Energies -2451.544677 Eh

alpha-alpha T2 = 0.3870576013e-01 E2 = -0.1982336501e+00
alpha-beta T2 = 0.1715784050e+00 E2 = -0.8346878952e+00
beta-beta T2 = 0.3870576013e-01 E2 = -0.1982336501e+00
ANorm 0.1580499874e+01
E2 -0.1231155195e+01
EUMP2 -0.24515177493844e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7945 0.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6922 -54.8224 -36.1352 -0.0000 -0.0000 -0.0000

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