GENERAL INFO

Title: 000241806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146920
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: -721.253064410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0832 -5.5199 -0.6865 5.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1222 -111.4337 -119.1051 -14.1999 4.8935 -4.9979

JOB |

Energies

Energy Value Units
SCF Done: -721.253069293 Eh
Zero-point correction 0.228314 Eh
Thermal correction to Energy 0.243128 Eh
Thermal correction to Enthalpy 0.244072 Eh
Thermal correction to Gibbs Free Energy 0.184517 Eh
Sum of electronic and zero-point Energies -721.024756 Eh
Sum of electronic and thermal Energies -721.009941 Eh
Sum of electronic and thermal Enthalpies -721.008997 Eh
Sum of electronic and thermal Free Energies -721.068552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5445 -5.4416 -0.3311 5.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9964 -109.2999 -116.9739 12.0304 8.0909 5.1484

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