GENERAL INFO

Title: 000013753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 N 3 O 2
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: -828.325658041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1529 1.6420 0.2493 7.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5446 -109.6918 -124.1872 18.0284 1.5683 0.6449

JOB |

Energies

Energy Value Units
SCF Done: -828.325763433 Eh
Zero-point correction 0.207219 Eh
Thermal correction to Energy 0.223727 Eh
Thermal correction to Enthalpy 0.224671 Eh
Thermal correction to Gibbs Free Energy 0.159762 Eh
Sum of electronic and zero-point Energies -828.118545 Eh
Sum of electronic and thermal Energies -828.102037 Eh
Sum of electronic and thermal Enthalpies -828.101092 Eh
Sum of electronic and thermal Free Energies -828.166001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2952 -0.8370 -0.0054 7.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4199 -106.8868 -124.2061 17.2092 0.1225 -0.0780

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