GENERAL INFO

Title: 000084519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -604.638189504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9514 0.9774 0.9026 1.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5291 -97.8870 -100.2939 -2.8824 -7.7144 5.1096

JOB |

Energies

Energy Value Units
SCF Done: -604.638190039 Eh
Zero-point correction 0.165586 Eh
Thermal correction to Energy 0.177970 Eh
Thermal correction to Enthalpy 0.178915 Eh
Thermal correction to Gibbs Free Energy 0.124574 Eh
Sum of electronic and zero-point Energies -604.472604 Eh
Sum of electronic and thermal Energies -604.460220 Eh
Sum of electronic and thermal Enthalpies -604.459275 Eh
Sum of electronic and thermal Free Energies -604.513616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9826 -0.5943 -1.1645 1.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9840 -102.6416 -97.1287 2.2948 7.9583 4.7801

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