GENERAL INFO

Title: 000242938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN2O2
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: -660.221746684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3098 0.2260 -0.4402 0.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2816 -100.4541 -99.6156 -4.4789 9.0278 0.0986

JOB |

Energies

Energy Value Units
SCF Done: -660.221776709 Eh
Zero-point correction 0.198147 Eh
Thermal correction to Energy 0.212615 Eh
Thermal correction to Enthalpy 0.213559 Eh
Thermal correction to Gibbs Free Energy 0.152722 Eh
Sum of electronic and zero-point Energies -660.023630 Eh
Sum of electronic and thermal Energies -660.009161 Eh
Sum of electronic and thermal Enthalpies -660.008217 Eh
Sum of electronic and thermal Free Energies -660.069054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3574 -0.4615 0.0097 0.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2906 -97.8755 -100.2067 10.5947 0.0417 0.0131

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