GENERAL INFO

Title: 000175528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -796.335016087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1111 -2.7700 -1.9864 4.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3141 -112.8892 -121.0779 -7.3578 -9.0672 0.3729

JOB |

Energies

Energy Value Units
SCF Done: -796.335024373 Eh
Zero-point correction 0.230032 Eh
Thermal correction to Energy 0.246924 Eh
Thermal correction to Enthalpy 0.247868 Eh
Thermal correction to Gibbs Free Energy 0.183982 Eh
Sum of electronic and zero-point Energies -796.104993 Eh
Sum of electronic and thermal Energies -796.088101 Eh
Sum of electronic and thermal Enthalpies -796.087156 Eh
Sum of electronic and thermal Free Energies -796.151043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2200 2.6061 2.0345 4.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2918 -112.7959 -121.2367 10.4178 11.1732 0.3655

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