GENERAL INFO

Title: 000263609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrNO
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: -490.477789248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5451 -3.9584 -0.0002 4.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4331 -71.9633 -84.6387 6.1307 0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -490.477771555 Eh
Zero-point correction 0.147405 Eh
Thermal correction to Energy 0.158625 Eh
Thermal correction to Enthalpy 0.159569 Eh
Thermal correction to Gibbs Free Energy 0.108555 Eh
Sum of electronic and zero-point Energies -490.330367 Eh
Sum of electronic and thermal Energies -490.319147 Eh
Sum of electronic and thermal Enthalpies -490.318203 Eh
Sum of electronic and thermal Free Energies -490.369217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7297 3.8336 0.0002 4.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6307 -72.0491 -84.6380 -10.9029 -0.0006 0.0005

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