GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473026
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -716.123936706 Eh

alpha-alpha T2 = 0.4139555152e-01 E2 = -0.2111106503e+00
alpha-beta T2 = 0.2008829096e+00 E2 = -0.8883757865e+00
beta-beta T2 = 0.4139555152e-01 E2 = -0.2111106503e+00
ANorm 0.1132993386e+01
E2 -0.1310597087e+01
EUMP2 -0.71743453379316e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -5.1966 5.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0497 -52.0497 -32.3115 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -716.123936706 Eh
Zero-point correction 0.003762 Eh
Thermal correction to Energy 0.010041 Eh
Thermal correction to Enthalpy 0.010985 Eh
Thermal correction to Gibbs Free Energy -0.028154 Eh
Sum of electronic and zero-point Energies -717.430772 Eh
Sum of electronic and thermal Energies -717.424493 Eh
Sum of electronic and thermal Enthalpies -717.423549 Eh
Sum of electronic and thermal Free Energies -717.462688 Eh

alpha-alpha T2 = 0.4139555260e-01 E2 = -0.2111106522e+00
alpha-beta T2 = 0.2008829146e+00 E2 = -0.8883757932e+00
beta-beta T2 = 0.4139555260e-01 E2 = -0.2111106522e+00
ANorm 0.1602294617e+01
E2 -0.1310597098e+01
EUMP2 -0.71743453380367e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -5.1966 5.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0497 -52.0497 -32.3115 0.0000 0.0000 0.0000

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