GENERAL INFO

Title: 000011465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -378.463059585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0755 0.0002 0.0006 5.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9891 -61.7555 -74.0931 0.0021 -0.0034 0.6382

JOB |

Energies

Energy Value Units
SCF Done: -378.463060776 Eh
Zero-point correction 0.160054 Eh
Thermal correction to Energy 0.170461 Eh
Thermal correction to Enthalpy 0.171405 Eh
Thermal correction to Gibbs Free Energy 0.122932 Eh
Sum of electronic and zero-point Energies -378.303007 Eh
Sum of electronic and thermal Energies -378.292600 Eh
Sum of electronic and thermal Enthalpies -378.291656 Eh
Sum of electronic and thermal Free Energies -378.340129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0756 0.0000 0.0017 5.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8677 -61.7224 -74.1260 -0.0001 0.0058 -0.0110

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