GENERAL INFO

Title: 000100860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 6
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -504.863509344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0090 -1.6494 1.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3208 -163.7388 -161.4546 0.0004 -0.0028 -6.2808

JOB |

Energies

Energy Value Units
SCF Done: -504.863546306 Eh
Zero-point correction 0.180727 Eh
Thermal correction to Energy 0.200446 Eh
Thermal correction to Enthalpy 0.201390 Eh
Thermal correction to Gibbs Free Energy 0.123971 Eh
Sum of electronic and zero-point Energies -504.682819 Eh
Sum of electronic and thermal Energies -504.663100 Eh
Sum of electronic and thermal Enthalpies -504.662156 Eh
Sum of electronic and thermal Free Energies -504.739575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0819 -1.6474 1.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3215 -164.4117 -160.4168 -0.0003 -0.0004 -6.0163

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