GENERAL INFO

Title: 000079205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 1 N 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: -299.971344048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8308 -2.9329 -0.0003 4.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9342 -53.8222 -58.7074 -3.2752 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -299.971306010 Eh
Zero-point correction 0.103523 Eh
Thermal correction to Energy 0.110317 Eh
Thermal correction to Enthalpy 0.111262 Eh
Thermal correction to Gibbs Free Energy 0.071042 Eh
Sum of electronic and zero-point Energies -299.867783 Eh
Sum of electronic and thermal Energies -299.860989 Eh
Sum of electronic and thermal Enthalpies -299.860044 Eh
Sum of electronic and thermal Free Energies -299.900264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3941 2.2579 0.0003 4.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8633 -51.6992 -58.7082 0.4690 -0.0007 -0.0006

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