GENERAL INFO

Title: 000229013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11BrN2O2
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: -964.626085989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0495 -1.8143 0.0018 2.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3392 -151.3046 -133.1700 -25.8626 0.0127 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -964.626129006 Eh
Zero-point correction 0.242835 Eh
Thermal correction to Energy 0.260823 Eh
Thermal correction to Enthalpy 0.261767 Eh
Thermal correction to Gibbs Free Energy 0.195116 Eh
Sum of electronic and zero-point Energies -964.383294 Eh
Sum of electronic and thermal Energies -964.365306 Eh
Sum of electronic and thermal Enthalpies -964.364362 Eh
Sum of electronic and thermal Free Energies -964.431013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2940 -1.4930 0.0013 2.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8929 -143.8121 -133.1719 -29.3431 0.0070 0.0049

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