GENERAL INFO

Title: 000089930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Br 2 N 1 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: -888.835749824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4657 1.9571 -0.3947 2.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8044 -160.3317 -151.7907 -5.7798 0.9476 -4.3641

JOB |

Energies

Energy Value Units
SCF Done: -888.835844203 Eh
Zero-point correction 0.301142 Eh
Thermal correction to Energy 0.322624 Eh
Thermal correction to Enthalpy 0.323568 Eh
Thermal correction to Gibbs Free Energy 0.244246 Eh
Sum of electronic and zero-point Energies -888.534702 Eh
Sum of electronic and thermal Energies -888.513220 Eh
Sum of electronic and thermal Enthalpies -888.512276 Eh
Sum of electronic and thermal Free Energies -888.591598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4713 1.8786 0.6652 2.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1357 -161.2283 -150.7005 8.5126 2.9094 3.1595

Report data Creative Commons License
This HTML file Creative Commons License