GENERAL INFO

Title: 000268336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164484
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: -607.085910431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6034 -2.6010 1.3541 6.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6607 -92.3734 -102.6615 11.3675 -6.0946 -0.9582

JOB |

Energies

Energy Value Units
SCF Done: -607.085901874 Eh
Zero-point correction 0.212204 Eh
Thermal correction to Energy 0.225793 Eh
Thermal correction to Enthalpy 0.226737 Eh
Thermal correction to Gibbs Free Energy 0.170518 Eh
Sum of electronic and zero-point Energies -606.873698 Eh
Sum of electronic and thermal Energies -606.860109 Eh
Sum of electronic and thermal Enthalpies -606.859164 Eh
Sum of electronic and thermal Free Energies -606.915384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6051 2.8961 0.4352 6.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5630 -94.1705 -100.2960 9.3105 4.9348 3.2029

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