GENERAL INFO

Title: 000063433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 2 N 2 O 1
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: -1759.80293281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0112 -3.8262 0.5488 3.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2999 -150.3924 -133.7451 -2.1918 1.7981 2.7622

JOB |

Energies

Energy Value Units
SCF Done: -1759.80287278 Eh
Zero-point correction 0.267371 Eh
Thermal correction to Energy 0.287438 Eh
Thermal correction to Enthalpy 0.288382 Eh
Thermal correction to Gibbs Free Energy 0.216979 Eh
Sum of electronic and zero-point Energies -1759.535502 Eh
Sum of electronic and thermal Energies -1759.515435 Eh
Sum of electronic and thermal Enthalpies -1759.514490 Eh
Sum of electronic and thermal Free Energies -1759.585894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8673 3.8198 0.7872 3.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8452 -148.5297 -134.1125 -0.5715 -1.6012 -3.6557

Report data Creative Commons License
This HTML file Creative Commons License