GENERAL INFO

Title: 000256581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22BrN
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: -918.411447739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4168 1.4868 -1.4023 3.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2365 -144.5997 -147.6391 -2.1250 11.5634 0.5429

JOB |

Energies

Energy Value Units
SCF Done: -918.411353873 Eh
Zero-point correction 0.376293 Eh
Thermal correction to Energy 0.398071 Eh
Thermal correction to Enthalpy 0.399015 Eh
Thermal correction to Gibbs Free Energy 0.322038 Eh
Sum of electronic and zero-point Energies -918.035061 Eh
Sum of electronic and thermal Energies -918.013283 Eh
Sum of electronic and thermal Enthalpies -918.012339 Eh
Sum of electronic and thermal Free Energies -918.089316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9794 0.9935 0.3900 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3237 -144.5615 -142.0006 -2.8811 2.9328 1.0808

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