GENERAL INFO

Title: 000079858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -488.359513083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3070 2.4213 -0.0430 2.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9102 -58.4651 -76.6802 5.6472 0.0725 -0.0487

JOB |

Energies

Energy Value Units
SCF Done: -488.359548722 Eh
Zero-point correction 0.119471 Eh
Thermal correction to Energy 0.129338 Eh
Thermal correction to Enthalpy 0.130283 Eh
Thermal correction to Gibbs Free Energy 0.083105 Eh
Sum of electronic and zero-point Energies -488.240078 Eh
Sum of electronic and thermal Energies -488.230210 Eh
Sum of electronic and thermal Enthalpies -488.229266 Eh
Sum of electronic and thermal Free Energies -488.276444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8801 2.0098 0.0063 2.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1063 -56.2138 -76.6863 1.4955 0.0184 0.0076

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