GENERAL INFO

Title: 000270661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14BrNO2
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: -1025.86487956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9063 0.5181 -1.0570 4.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1475 -143.9772 -149.8402 4.3093 -3.9601 -10.2151

JOB |

Energies

Energy Value Units
SCF Done: -1025.86486641 Eh
Zero-point correction 0.288400 Eh
Thermal correction to Energy 0.307745 Eh
Thermal correction to Enthalpy 0.308689 Eh
Thermal correction to Gibbs Free Energy 0.237692 Eh
Sum of electronic and zero-point Energies -1025.576466 Eh
Sum of electronic and thermal Energies -1025.557121 Eh
Sum of electronic and thermal Enthalpies -1025.556177 Eh
Sum of electronic and thermal Free Energies -1025.627174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9438 0.9682 0.3880 4.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4349 -135.9420 -157.2847 -3.6467 0.3098 -2.3808

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