GENERAL INFO

Title: 000018290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 N 2 O 2
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: -622.072672231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0183 3.6140 0.5938 6.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6038 -86.6855 -94.6564 -5.0150 -3.1431 2.0606

JOB |

Energies

Energy Value Units
SCF Done: -622.072664166 Eh
Zero-point correction 0.189378 Eh
Thermal correction to Energy 0.204036 Eh
Thermal correction to Enthalpy 0.204980 Eh
Thermal correction to Gibbs Free Energy 0.145577 Eh
Sum of electronic and zero-point Energies -621.883286 Eh
Sum of electronic and thermal Energies -621.868628 Eh
Sum of electronic and thermal Enthalpies -621.867684 Eh
Sum of electronic and thermal Free Energies -621.927087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1036 3.5298 0.3020 6.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7803 -86.8466 -95.0153 -8.7120 -2.7212 1.3539

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