GENERAL INFO

Title: 000001973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Br 1 N 6 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: -1265.21052618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8282 6.5455 -0.9824 6.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8899 -195.1628 -182.4412 -0.2709 -6.6634 -3.0323

JOB |

Energies

Energy Value Units
SCF Done: -1265.21048315 Eh
Zero-point correction 0.374289 Eh
Thermal correction to Energy 0.399479 Eh
Thermal correction to Enthalpy 0.400423 Eh
Thermal correction to Gibbs Free Energy 0.315408 Eh
Sum of electronic and zero-point Energies -1264.836194 Eh
Sum of electronic and thermal Energies -1264.811004 Eh
Sum of electronic and thermal Enthalpies -1264.810060 Eh
Sum of electronic and thermal Free Energies -1264.895075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7726 -5.9839 1.9110 6.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3264 -201.4499 -181.7068 10.4878 5.8903 0.7015

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