GENERAL INFO

Title: 000002044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Br 1 N 2 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: -738.375123209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7395 3.5973 -0.0572 6.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9320 -116.0965 -117.2810 -5.9010 -2.2063 -1.4770

JOB |

Energies

Energy Value Units
SCF Done: -738.375087356 Eh
Zero-point correction 0.232676 Eh
Thermal correction to Energy 0.251078 Eh
Thermal correction to Enthalpy 0.252022 Eh
Thermal correction to Gibbs Free Energy 0.185331 Eh
Sum of electronic and zero-point Energies -738.142412 Eh
Sum of electronic and thermal Energies -738.124009 Eh
Sum of electronic and thermal Enthalpies -738.123065 Eh
Sum of electronic and thermal Free Energies -738.189757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7736 -0.0628 0.0004 6.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5196 -117.1064 -117.3294 -6.3866 -0.0055 0.0023

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