GENERAL INFO

Title: 000229457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12ClNO2
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: -1433.16239662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4464 4.5862 -0.0460 5.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6387 -141.7715 -140.4423 -17.8338 0.1946 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1433.16234528 Eh
Zero-point correction 0.260624 Eh
Thermal correction to Energy 0.278728 Eh
Thermal correction to Enthalpy 0.279673 Eh
Thermal correction to Gibbs Free Energy 0.212732 Eh
Sum of electronic and zero-point Energies -1432.901721 Eh
Sum of electronic and thermal Energies -1432.883617 Eh
Sum of electronic and thermal Enthalpies -1432.882673 Eh
Sum of electronic and thermal Free Energies -1432.949614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1391 4.8019 -0.0018 5.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3865 -143.2690 -140.4414 21.4726 -0.0148 0.0192

Report data Creative Commons License
This HTML file Creative Commons License