GENERAL INFO

Title: 000152054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Br 1 N 1 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: -684.568866293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7171 -0.6740 2.7977 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7610 -113.7704 -106.8853 13.3116 2.9943 -3.1979

JOB |

Energies

Energy Value Units
SCF Done: -684.568816562 Eh
Zero-point correction 0.257294 Eh
Thermal correction to Energy 0.273789 Eh
Thermal correction to Enthalpy 0.274733 Eh
Thermal correction to Gibbs Free Energy 0.209492 Eh
Sum of electronic and zero-point Energies -684.311523 Eh
Sum of electronic and thermal Energies -684.295027 Eh
Sum of electronic and thermal Enthalpies -684.294083 Eh
Sum of electronic and thermal Free Energies -684.359325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7657 -0.5328 2.8150 2.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4768 -107.3685 -105.3490 17.9495 0.5058 0.4529

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