GENERAL INFO

Title: 000179066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 3 O 1
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: -716.401171904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6796 -1.7568 -2.2045 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3844 -107.2308 -110.6180 -14.3576 -11.5721 -4.9914

JOB |

Energies

Energy Value Units
SCF Done: -716.401178276 Eh
Zero-point correction 0.219038 Eh
Thermal correction to Energy 0.234877 Eh
Thermal correction to Enthalpy 0.235821 Eh
Thermal correction to Gibbs Free Energy 0.173265 Eh
Sum of electronic and zero-point Energies -716.182140 Eh
Sum of electronic and thermal Energies -716.166301 Eh
Sum of electronic and thermal Enthalpies -716.165357 Eh
Sum of electronic and thermal Free Energies -716.227913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7049 -2.1807 1.7629 3.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2673 -106.6122 -108.6261 15.8527 -7.4603 4.4893

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