GENERAL INFO

Title: 000238647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19BrN2O
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: -1122.52899013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8737 0.0747 -3.8501 6.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2922 -170.9919 -167.3279 -0.2354 -3.1347 -15.9993

JOB |

Energies

Energy Value Units
SCF Done: -1122.52897584 Eh
Zero-point correction 0.359967 Eh
Thermal correction to Energy 0.384893 Eh
Thermal correction to Enthalpy 0.385837 Eh
Thermal correction to Gibbs Free Energy 0.301373 Eh
Sum of electronic and zero-point Energies -1122.169009 Eh
Sum of electronic and thermal Energies -1122.144083 Eh
Sum of electronic and thermal Enthalpies -1122.143139 Eh
Sum of electronic and thermal Free Energies -1122.227603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7109 -0.1039 -4.0471 6.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7275 -168.9816 -169.8768 -0.7981 -0.4913 16.6215

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