GENERAL INFO

Title: 000285615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrNO2
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: -604.903693292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4263 0.3431 -0.6922 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8760 -99.7375 -93.0073 10.6622 -1.3623 -3.3664

JOB |

Energies

Energy Value Units
SCF Done: -604.903721466 Eh
Zero-point correction 0.179051 Eh
Thermal correction to Energy 0.192863 Eh
Thermal correction to Enthalpy 0.193807 Eh
Thermal correction to Gibbs Free Energy 0.135637 Eh
Sum of electronic and zero-point Energies -604.724670 Eh
Sum of electronic and thermal Energies -604.710859 Eh
Sum of electronic and thermal Enthalpies -604.709915 Eh
Sum of electronic and thermal Free Energies -604.768085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3663 -1.0375 -0.2250 4.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6546 -96.7526 -92.4890 14.2794 1.1066 0.1924

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