GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473031
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1044.52689159 Eh

alpha-alpha T2 = 0.5990168363e-01 E2 = -0.3090815987e+00
alpha-beta T2 = 0.2535457621e+00 E2 = -0.1197613943e+01
beta-beta T2 = 0.5990168363e-01 E2 = -0.3090815987e+00
ANorm 0.1171899795e+01
E2 -0.1815777141e+01
EUMP2 -0.10463426687258e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -7.0547 7.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8054 -91.6796 -47.3320 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1044.52689159 Eh
Zero-point correction 0.004339 Eh
Thermal correction to Energy 0.012951 Eh
Thermal correction to Enthalpy 0.013896 Eh
Thermal correction to Gibbs Free Energy -0.039023 Eh
Sum of electronic and zero-point Energies -1046.338329 Eh
Sum of electronic and thermal Energies -1046.329717 Eh
Sum of electronic and thermal Enthalpies -1046.328773 Eh
Sum of electronic and thermal Free Energies -1046.381692 Eh

alpha-alpha T2 = 0.5990168525e-01 E2 = -0.3090816006e+00
alpha-beta T2 = 0.2535457697e+00 E2 = -0.1197613950e+01
beta-beta T2 = 0.5990168525e-01 E2 = -0.3090816006e+00
ANorm 0.1657316590e+01
E2 -0.1815777152e+01
EUMP2 -0.10463426687366e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -7.0547 7.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8054 -91.6796 -47.3320 -0.0000 -0.0000 0.0000

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