GENERAL INFO

Title: 000080770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Br 1 N 1 O 3
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: -947.624320721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8005 0.5813 -0.0773 1.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1858 -142.5424 -132.9033 30.0930 -3.7215 -3.8148

JOB |

Energies

Energy Value Units
SCF Done: -947.624311782 Eh
Zero-point correction 0.246048 Eh
Thermal correction to Energy 0.265499 Eh
Thermal correction to Enthalpy 0.266443 Eh
Thermal correction to Gibbs Free Energy 0.196245 Eh
Sum of electronic and zero-point Energies -947.378264 Eh
Sum of electronic and thermal Energies -947.358813 Eh
Sum of electronic and thermal Enthalpies -947.357869 Eh
Sum of electronic and thermal Free Energies -947.428067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8568 0.3406 -0.1468 1.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7941 -113.7557 -133.9903 20.6315 -1.1183 2.0897

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