GENERAL INFO

Title: 000290143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO2
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: -1319.09958233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7012 0.2377 0.6429 1.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7681 -133.3395 -118.7412 -0.1730 -7.3584 -5.0824

JOB |

Energies

Energy Value Units
SCF Done: -1319.09952170 Eh
Zero-point correction 0.244785 Eh
Thermal correction to Energy 0.261112 Eh
Thermal correction to Enthalpy 0.262056 Eh
Thermal correction to Gibbs Free Energy 0.199176 Eh
Sum of electronic and zero-point Energies -1318.854737 Eh
Sum of electronic and thermal Energies -1318.838409 Eh
Sum of electronic and thermal Enthalpies -1318.837465 Eh
Sum of electronic and thermal Free Energies -1318.900345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6830 -0.6516 -0.3277 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5896 -117.3225 -134.4318 -7.2891 -1.5705 -2.7698

Report data Creative Commons License
This HTML file Creative Commons License