GENERAL INFO

Title: 000269203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -607.070573272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6980 7.0750 0.0009 7.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6368 -91.2773 -100.6121 10.5692 0.0008 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -607.070557259 Eh
Zero-point correction 0.209206 Eh
Thermal correction to Energy 0.222975 Eh
Thermal correction to Enthalpy 0.223919 Eh
Thermal correction to Gibbs Free Energy 0.168366 Eh
Sum of electronic and zero-point Energies -606.861351 Eh
Sum of electronic and thermal Energies -606.847583 Eh
Sum of electronic and thermal Enthalpies -606.846638 Eh
Sum of electronic and thermal Free Energies -606.902191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8014 6.5485 0.0009 7.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6714 -87.5133 -100.6127 4.1182 -0.0013 0.0043

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