GENERAL INFO

Title: 000229462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21Br2NO
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: -1196.62742694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7723 0.1371 1.7444 1.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5589 -212.4878 -198.5541 -4.6894 -2.9804 5.0206

JOB |

Energies

Energy Value Units
SCF Done: -1196.62747073 Eh
Zero-point correction 0.399315 Eh
Thermal correction to Energy 0.426368 Eh
Thermal correction to Enthalpy 0.427312 Eh
Thermal correction to Gibbs Free Energy 0.334993 Eh
Sum of electronic and zero-point Energies -1196.228156 Eh
Sum of electronic and thermal Energies -1196.201103 Eh
Sum of electronic and thermal Enthalpies -1196.200159 Eh
Sum of electronic and thermal Free Energies -1196.292477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7465 -0.2148 -1.7480 1.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3307 -213.9618 -198.1809 -1.8598 -6.8598 -2.5158

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