GENERAL INFO

Title: 000150585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 2 O 2
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: -737.343708222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8112 -2.0478 -0.2725 2.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0455 -123.9474 -107.9267 -2.3919 -7.1347 -3.3051

JOB |

Energies

Energy Value Units
SCF Done: -737.343709408 Eh
Zero-point correction 0.227213 Eh
Thermal correction to Energy 0.244470 Eh
Thermal correction to Enthalpy 0.245414 Eh
Thermal correction to Gibbs Free Energy 0.180822 Eh
Sum of electronic and zero-point Energies -737.116496 Eh
Sum of electronic and thermal Energies -737.099239 Eh
Sum of electronic and thermal Enthalpies -737.098295 Eh
Sum of electronic and thermal Free Energies -737.162887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5730 1.5534 -0.1983 2.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5777 -117.4574 -108.2670 14.1304 4.4081 5.0321

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