GENERAL INFO

Title: 000274693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19BrN2O4
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: -891.388726637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8647 1.9863 -1.2849 2.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4488 -126.0957 -132.8752 -3.6424 3.4420 -0.6962

JOB |

Energies

Energy Value Units
SCF Done: -891.388667502 Eh
Zero-point correction 0.304988 Eh
Thermal correction to Energy 0.326213 Eh
Thermal correction to Enthalpy 0.327158 Eh
Thermal correction to Gibbs Free Energy 0.252710 Eh
Sum of electronic and zero-point Energies -891.083680 Eh
Sum of electronic and thermal Energies -891.062454 Eh
Sum of electronic and thermal Enthalpies -891.061510 Eh
Sum of electronic and thermal Free Energies -891.135957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0882 2.2092 0.5294 2.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0867 -121.4762 -131.7977 -1.8763 2.1493 1.0992

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