GENERAL INFO

Title: 000063937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 Br 1 N 3 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: -1251.84847473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5658 -1.7763 3.6271 7.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4783 -174.8754 -179.3391 5.9222 -7.1734 0.7082

JOB |

Energies

Energy Value Units
SCF Done: -1251.84849376 Eh
Zero-point correction 0.362781 Eh
Thermal correction to Energy 0.387786 Eh
Thermal correction to Enthalpy 0.388730 Eh
Thermal correction to Gibbs Free Energy 0.304366 Eh
Sum of electronic and zero-point Energies -1251.485713 Eh
Sum of electronic and thermal Energies -1251.460708 Eh
Sum of electronic and thermal Enthalpies -1251.459764 Eh
Sum of electronic and thermal Free Energies -1251.544127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8117 -1.4470 -3.3055 7.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9512 -175.1372 -180.1732 -5.2330 -10.4983 -0.9566

Report data Creative Commons License
This HTML file Creative Commons License