GENERAL INFO

Title: 000048132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Br 4 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: -1182.12251998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1637 3.6545 3.8247 5.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3929 -203.6991 -216.9605 6.1614 4.1139 -10.9223

JOB |

Energies

Energy Value Units
SCF Done: -1182.12238294 Eh
Zero-point correction 0.351847 Eh
Thermal correction to Energy 0.383166 Eh
Thermal correction to Enthalpy 0.384110 Eh
Thermal correction to Gibbs Free Energy 0.281333 Eh
Sum of electronic and zero-point Energies -1181.770536 Eh
Sum of electronic and thermal Energies -1181.739217 Eh
Sum of electronic and thermal Enthalpies -1181.738273 Eh
Sum of electronic and thermal Free Energies -1181.841050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4503 -5.0269 1.4006 5.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4771 -221.9009 -197.5695 4.8096 -3.7656 1.1131

Report data Creative Commons License
This HTML file Creative Commons License