GENERAL INFO

Title: 000153674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Br 1 N 3
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: -908.879768288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2479 -1.6208 1.5257 2.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5756 -116.7540 -140.8893 -20.0846 -12.0208 6.2207

JOB |

Energies

Energy Value Units
SCF Done: -908.879814370 Eh
Zero-point correction 0.280805 Eh
Thermal correction to Energy 0.299582 Eh
Thermal correction to Enthalpy 0.300526 Eh
Thermal correction to Gibbs Free Energy 0.232372 Eh
Sum of electronic and zero-point Energies -908.599009 Eh
Sum of electronic and thermal Energies -908.580233 Eh
Sum of electronic and thermal Enthalpies -908.579288 Eh
Sum of electronic and thermal Free Energies -908.647442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6636 1.7590 1.7253 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5073 -105.7334 -141.6734 -5.0423 5.4181 -5.9382

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