GENERAL INFO

Title: 000289670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO
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: -491.662183849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0497 0.7663 0.4029 8.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3258 -79.5781 -83.3007 -7.5461 0.1903 -0.8911

JOB |

Energies

Energy Value Units
SCF Done: -491.662202260 Eh
Zero-point correction 0.169243 Eh
Thermal correction to Energy 0.181607 Eh
Thermal correction to Enthalpy 0.182552 Eh
Thermal correction to Gibbs Free Energy 0.129563 Eh
Sum of electronic and zero-point Energies -491.492960 Eh
Sum of electronic and thermal Energies -491.480595 Eh
Sum of electronic and thermal Enthalpies -491.479651 Eh
Sum of electronic and thermal Free Energies -491.532639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4148 -3.2505 0.0020 8.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0228 -87.1116 -83.3567 -7.6486 -0.0072 0.0002

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