GENERAL INFO

Title: 000063939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -906.730154247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0584 -0.0059 -0.5128 3.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1426 -131.7920 -131.4310 -10.4157 4.8795 -7.2204

JOB |

Energies

Energy Value Units
SCF Done: -906.730152129 Eh
Zero-point correction 0.252051 Eh
Thermal correction to Energy 0.269442 Eh
Thermal correction to Enthalpy 0.270387 Eh
Thermal correction to Gibbs Free Energy 0.203536 Eh
Sum of electronic and zero-point Energies -906.478101 Eh
Sum of electronic and thermal Energies -906.460710 Eh
Sum of electronic and thermal Enthalpies -906.459766 Eh
Sum of electronic and thermal Free Energies -906.526617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9976 -0.4477 -0.6549 3.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6607 -125.9347 -135.1448 -10.1286 -1.6230 6.8511

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