GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473028
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -716.083454229 Eh

alpha-alpha T2 = 0.4066784007e-01 E2 = -0.2064308245e+00
alpha-beta T2 = 0.2050875905e+00 E2 = -0.8820064233e+00
beta-beta T2 = 0.4066784007e-01 E2 = -0.2064308245e+00
ANorm 0.1134206009e+01
E2 -0.1294868072e+01
EUMP2 -0.71737832230169e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1187 5.5226 0.0000 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8263 -37.7975 -53.2713 2.5928 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -716.083454229 Eh
Zero-point correction 0.002748 Eh
Thermal correction to Energy 0.009875 Eh
Thermal correction to Enthalpy 0.010819 Eh
Thermal correction to Gibbs Free Energy -0.037129 Eh
Sum of electronic and zero-point Energies -717.375574 Eh
Sum of electronic and thermal Energies -717.368447 Eh
Sum of electronic and thermal Enthalpies -717.367503 Eh
Sum of electronic and thermal Free Energies -717.415451 Eh

alpha-alpha T2 = 0.4066784019e-01 E2 = -0.2064308250e+00
alpha-beta T2 = 0.2050875911e+00 E2 = -0.8820064258e+00
beta-beta T2 = 0.4066784019e-01 E2 = -0.2064308250e+00
ANorm 0.1604009521e+01
E2 -0.1294868076e+01
EUMP2 -0.71737832230528e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1187 5.5226 0.0000 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8263 -37.7975 -53.2713 2.5928 0.0000 0.0000

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