GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473024
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2InXe
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -716.228829041 Eh

alpha-alpha T2 = 0.4211840863e-01 E2 = -0.2106766663e+00
alpha-beta T2 = 0.1827496339e+00 E2 = -0.8657511220e+00
beta-beta T2 = 0.4211840863e-01 E2 = -0.2106766663e+00
ANorm 0.1125604927e+01
E2 -0.1287104455e+01
EUMP2 -0.71751593349549e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0000 0.0005 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1853 -65.2137 -49.4049 -0.0002 -0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -716.228829041 Eh
Zero-point correction 0.004236 Eh
Thermal correction to Energy 0.010124 Eh
Thermal correction to Enthalpy 0.011068 Eh
Thermal correction to Gibbs Free Energy -0.029703 Eh
Sum of electronic and zero-point Energies -717.511697 Eh
Sum of electronic and thermal Energies -717.505810 Eh
Sum of electronic and thermal Enthalpies -717.504865 Eh
Sum of electronic and thermal Free Energies -717.545637 Eh

alpha-alpha T2 = 0.4211840858e-01 E2 = -0.2106766660e+00
alpha-beta T2 = 0.1827496336e+00 E2 = -0.8657511208e+00
beta-beta T2 = 0.4211840858e-01 E2 = -0.2106766660e+00
ANorm 0.1591845753e+01
E2 -0.1287104453e+01
EUMP2 -0.71751593349366e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0000 0.0005 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1853 -65.2137 -49.4049 -0.0002 -0.0011 0.0000

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