GENERAL INFO

Title: /B3LYP 3_I+4_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478992
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CHB11I11
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -3588.81994532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0018 -2.0616 2.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.5858 -399.5898 -391.1122 -0.0002 -0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3588.81994532 Eh
Zero-point correction 0.074089 Eh
Thermal correction to Energy 0.102639 Eh
Thermal correction to Enthalpy 0.103583 Eh
Thermal correction to Gibbs Free Energy 0.005593 Eh
Sum of electronic and zero-point Energies -3588.745856 Eh
Sum of electronic and thermal Energies -3588.717306 Eh
Sum of electronic and thermal Enthalpies -3588.716362 Eh
Sum of electronic and thermal Free Energies -3588.814353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0018 -2.0616 2.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.5858 -399.5898 -391.1122 -0.0002 -0.0004 -0.0001

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