GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473027
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: -716.027355006 Eh

alpha-alpha T2 = 0.4623714298e-01 E2 = -0.2166091082e+00
alpha-beta T2 = 0.2394247539e+00 E2 = -0.9156060627e+00
beta-beta T2 = 0.4623714298e-01 E2 = -0.2166091082e+00
ANorm 0.1154079304e+01
E2 -0.1348824279e+01
EUMP2 -0.71737617928533e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6018 0.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7328 -52.7328 0.5908 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -716.027355006 Eh
Zero-point correction 0.003528 Eh
Thermal correction to Energy 0.009914 Eh
Thermal correction to Enthalpy 0.010858 Eh
Thermal correction to Gibbs Free Energy -0.029010 Eh
Sum of electronic and zero-point Energies -717.372651 Eh
Sum of electronic and thermal Energies -717.366265 Eh
Sum of electronic and thermal Enthalpies -717.365321 Eh
Sum of electronic and thermal Free Energies -717.405189 Eh

alpha-alpha T2 = 0.4623714408e-01 E2 = -0.2166091102e+00
alpha-beta T2 = 0.2394247595e+00 E2 = -0.9156060717e+00
beta-beta T2 = 0.4623714408e-01 E2 = -0.2166091102e+00
ANorm 0.1632114609e+01
E2 -0.1348824292e+01
EUMP2 -0.71737617929843e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6018 0.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7328 -52.7328 0.5908 0.0000 0.0000 0.0000

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