GENERAL INFO

Title: 000283125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14BrNO
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: -874.594093452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1736 -2.6101 -0.1898 2.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4532 -125.4656 -134.9433 13.2696 3.7342 -3.4521

JOB |

Energies

Energy Value Units
SCF Done: -874.594043251 Eh
Zero-point correction 0.273159 Eh
Thermal correction to Energy 0.291349 Eh
Thermal correction to Enthalpy 0.292293 Eh
Thermal correction to Gibbs Free Energy 0.224631 Eh
Sum of electronic and zero-point Energies -874.320884 Eh
Sum of electronic and thermal Energies -874.302694 Eh
Sum of electronic and thermal Enthalpies -874.301750 Eh
Sum of electronic and thermal Free Energies -874.369412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7178 2.2376 0.5203 2.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3816 -117.7654 -135.8879 -8.9554 -5.0320 -1.2626

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