GENERAL INFO

Title: 000182933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Br 1 N 1 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: -414.364107369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6250 0.4234 -1.8878 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5309 -64.6517 -69.6782 -4.1516 7.5241 0.6071

JOB |

Energies

Energy Value Units
SCF Done: -414.364057643 Eh
Zero-point correction 0.136501 Eh
Thermal correction to Energy 0.146395 Eh
Thermal correction to Enthalpy 0.147339 Eh
Thermal correction to Gibbs Free Energy 0.099050 Eh
Sum of electronic and zero-point Energies -414.227557 Eh
Sum of electronic and thermal Energies -414.217663 Eh
Sum of electronic and thermal Enthalpies -414.216719 Eh
Sum of electronic and thermal Free Energies -414.265007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8506 0.4526 1.6586 2.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5229 -64.4648 -67.2791 3.6960 4.9609 0.1056

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