GENERAL INFO

Title: 000063302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Br 1 N 2 O 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: -1195.59581322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4512 -4.2558 0.6561 4.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3489 -162.2662 -171.2661 29.7351 -5.7836 1.0402

JOB |

Energies

Energy Value Units
SCF Done: -1195.59578037 Eh
Zero-point correction 0.337985 Eh
Thermal correction to Energy 0.361542 Eh
Thermal correction to Enthalpy 0.362487 Eh
Thermal correction to Gibbs Free Energy 0.282562 Eh
Sum of electronic and zero-point Energies -1195.257795 Eh
Sum of electronic and thermal Energies -1195.234238 Eh
Sum of electronic and thermal Enthalpies -1195.233294 Eh
Sum of electronic and thermal Free Energies -1195.313218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2047 3.6592 -0.9404 4.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6475 -151.4181 -171.9721 -26.0344 8.1449 0.4877

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