GENERAL INFO

Title: B12Br11_Benzene_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480025
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H6B12Br11
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: -28847.5532080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2169 -1.7572 -2.3892 6.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.5431 -341.7038 -343.2284 -4.7316 -5.4410 5.4743

JOB |

Energies

Energy Value Units
SCF Done: -28847.5532080 Eh
Zero-point correction 0.163093 Eh
Thermal correction to Energy 0.195308 Eh
Thermal correction to Enthalpy 0.196252 Eh
Thermal correction to Gibbs Free Energy 0.094920 Eh
Sum of electronic and zero-point Energies -28847.390115 Eh
Sum of electronic and thermal Energies -28847.357900 Eh
Sum of electronic and thermal Enthalpies -28847.356956 Eh
Sum of electronic and thermal Free Energies -28847.458288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2169 -1.7572 -2.3892 6.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.5431 -341.7038 -343.2284 -4.7316 -5.4410 5.4743

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