GENERAL INFO

Title: 000278996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23BrN2O3
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: -1237.15148851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4431 -2.2166 -1.8673 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9111 -175.5183 -179.0077 1.2284 -16.9674 0.7088

JOB |

Energies

Energy Value Units
SCF Done: -1237.15147681 Eh
Zero-point correction 0.409783 Eh
Thermal correction to Energy 0.436108 Eh
Thermal correction to Enthalpy 0.437052 Eh
Thermal correction to Gibbs Free Energy 0.351428 Eh
Sum of electronic and zero-point Energies -1236.741694 Eh
Sum of electronic and thermal Energies -1236.715369 Eh
Sum of electronic and thermal Enthalpies -1236.714425 Eh
Sum of electronic and thermal Free Energies -1236.800049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 -2.5919 -1.3078 2.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9135 -173.5787 -176.0360 -3.0315 -17.7416 -0.2051

Report data Creative Commons License
This HTML file Creative Commons License