GENERAL INFO

Title: 000270680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrN2O
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: -737.297714460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5015 -3.9038 -0.0002 6.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9038 -103.9269 -120.0327 -13.4438 -0.0018 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -737.297747504 Eh
Zero-point correction 0.217527 Eh
Thermal correction to Energy 0.232919 Eh
Thermal correction to Enthalpy 0.233863 Eh
Thermal correction to Gibbs Free Energy 0.173359 Eh
Sum of electronic and zero-point Energies -737.080221 Eh
Sum of electronic and thermal Energies -737.064829 Eh
Sum of electronic and thermal Enthalpies -737.063885 Eh
Sum of electronic and thermal Free Energies -737.124388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7384 3.5464 0.0002 6.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4659 -104.6577 -120.0330 17.1597 0.0021 -0.0008

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