GENERAL INFO

Title: 000259091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNO2
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: -642.964230991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1510 3.6386 -0.0002 4.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5864 -91.7537 -99.9219 -7.9497 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -642.964239586 Eh
Zero-point correction 0.186572 Eh
Thermal correction to Energy 0.200510 Eh
Thermal correction to Enthalpy 0.201454 Eh
Thermal correction to Gibbs Free Energy 0.143672 Eh
Sum of electronic and zero-point Energies -642.777668 Eh
Sum of electronic and thermal Energies -642.763729 Eh
Sum of electronic and thermal Enthalpies -642.762785 Eh
Sum of electronic and thermal Free Energies -642.820568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2944 3.5097 -0.0002 4.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4614 -92.3133 -99.9217 -11.5703 0.0006 0.0000

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