GENERAL INFO

Title: 000058269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 N 2 O 1
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: -814.548767795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1603 0.1671 -1.1538 3.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9094 -131.2832 -127.3586 17.5320 8.2646 1.2238

JOB |

Energies

Energy Value Units
SCF Done: -814.548829838 Eh
Zero-point correction 0.248486 Eh
Thermal correction to Energy 0.266723 Eh
Thermal correction to Enthalpy 0.267667 Eh
Thermal correction to Gibbs Free Energy 0.200022 Eh
Sum of electronic and zero-point Energies -814.300344 Eh
Sum of electronic and thermal Energies -814.282107 Eh
Sum of electronic and thermal Enthalpies -814.281163 Eh
Sum of electronic and thermal Free Energies -814.348808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1430 -0.4633 -1.1199 3.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5478 -125.7191 -128.6776 25.3505 1.2045 2.6280

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