GENERAL INFO

Title: 000233074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO2
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: -796.373324470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 -0.0959 -2.3109 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0859 -119.4143 -117.0091 6.1437 -1.3538 4.3306

JOB |

Energies

Energy Value Units
SCF Done: -796.373248907 Eh
Zero-point correction 0.233129 Eh
Thermal correction to Energy 0.249156 Eh
Thermal correction to Enthalpy 0.250100 Eh
Thermal correction to Gibbs Free Energy 0.186355 Eh
Sum of electronic and zero-point Energies -796.140120 Eh
Sum of electronic and thermal Energies -796.124093 Eh
Sum of electronic and thermal Enthalpies -796.123149 Eh
Sum of electronic and thermal Free Energies -796.186894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 -0.0148 -2.2652 2.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3806 -104.5389 -118.7318 0.0348 -2.8386 0.0147

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