GENERAL INFO

Title: 000285436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrNO
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: -375.133160152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0801 -0.3769 0.0014 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7313 -50.6096 -63.9639 -6.6891 -0.0075 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -375.133163503 Eh
Zero-point correction 0.108708 Eh
Thermal correction to Energy 0.117278 Eh
Thermal correction to Enthalpy 0.118222 Eh
Thermal correction to Gibbs Free Energy 0.074033 Eh
Sum of electronic and zero-point Energies -375.024455 Eh
Sum of electronic and thermal Energies -375.015886 Eh
Sum of electronic and thermal Enthalpies -375.014942 Eh
Sum of electronic and thermal Free Energies -375.059131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0495 -0.5186 0.0014 2.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6405 -49.7204 -63.9634 -4.6974 -0.0092 0.0001

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