GENERAL INFO

Title: 000289098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Br2N2O2
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: -982.106377672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0191 0.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5361 -151.3018 -164.8928 -43.5436 0.0084 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -982.106427016 Eh
Zero-point correction 0.318074 Eh
Thermal correction to Energy 0.342872 Eh
Thermal correction to Enthalpy 0.343816 Eh
Thermal correction to Gibbs Free Energy 0.258572 Eh
Sum of electronic and zero-point Energies -981.788353 Eh
Sum of electronic and thermal Energies -981.763555 Eh
Sum of electronic and thermal Enthalpies -981.762611 Eh
Sum of electronic and thermal Free Energies -981.847855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0191 0.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3453 -124.4995 -164.8835 -47.3653 0.0075 -0.0043

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