GENERAL INFO

Title: 000089823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Br 1 N 2 O 2
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: -1003.88655863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1445 5.8650 0.0139 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7546 -141.1158 -154.3142 0.4151 -1.2263 0.4202

JOB |

Energies

Energy Value Units
SCF Done: -1003.88649673 Eh
Zero-point correction 0.271584 Eh
Thermal correction to Energy 0.291561 Eh
Thermal correction to Enthalpy 0.292505 Eh
Thermal correction to Gibbs Free Energy 0.216462 Eh
Sum of electronic and zero-point Energies -1003.614913 Eh
Sum of electronic and thermal Energies -1003.594936 Eh
Sum of electronic and thermal Enthalpies -1003.593992 Eh
Sum of electronic and thermal Free Energies -1003.670035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6989 -6.6540 -0.1199 7.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6404 -129.2219 -154.3509 -6.8839 -0.0325 0.5517

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