GENERAL INFO

Title: 000249393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO
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: -721.204441706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4410 1.3207 -1.0478 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6630 -117.8063 -117.0803 13.7393 0.0402 -0.8724

JOB |

Energies

Energy Value Units
SCF Done: -721.204418523 Eh
Zero-point correction 0.227524 Eh
Thermal correction to Energy 0.243332 Eh
Thermal correction to Enthalpy 0.244276 Eh
Thermal correction to Gibbs Free Energy 0.183659 Eh
Sum of electronic and zero-point Energies -720.976895 Eh
Sum of electronic and thermal Energies -720.961087 Eh
Sum of electronic and thermal Enthalpies -720.960143 Eh
Sum of electronic and thermal Free Energies -721.020759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7176 -1.1916 0.7390 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5463 -112.0594 -117.4022 -19.6888 -2.0336 -0.5392

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