GENERAL INFO

Title: 000114122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Br 2 N 1 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: -1074.58426708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5666 2.1345 1.6012 6.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1083 -178.0733 -160.1531 4.9888 2.5975 -10.5132

JOB |

Energies

Energy Value Units
SCF Done: -1074.58424307 Eh
Zero-point correction 0.255250 Eh
Thermal correction to Energy 0.276466 Eh
Thermal correction to Enthalpy 0.277411 Eh
Thermal correction to Gibbs Free Energy 0.201729 Eh
Sum of electronic and zero-point Energies -1074.328993 Eh
Sum of electronic and thermal Energies -1074.307777 Eh
Sum of electronic and thermal Enthalpies -1074.306832 Eh
Sum of electronic and thermal Free Energies -1074.382514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1964 -3.3027 0.4446 6.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5832 -178.2126 -157.1096 -15.3668 3.4354 6.5651

Report data Creative Commons License
This HTML file Creative Commons License