GENERAL INFO

Title: 000270181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173797
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: -1433.28166060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5251 -0.6811 -0.0875 1.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8851 -125.1294 -149.8773 -15.8599 -2.6297 4.7224

JOB |

Energies

Energy Value Units
SCF Done: -1433.28162685 Eh
Zero-point correction 0.262402 Eh
Thermal correction to Energy 0.281141 Eh
Thermal correction to Enthalpy 0.282085 Eh
Thermal correction to Gibbs Free Energy 0.212394 Eh
Sum of electronic and zero-point Energies -1433.019225 Eh
Sum of electronic and thermal Energies -1433.000486 Eh
Sum of electronic and thermal Enthalpies -1432.999542 Eh
Sum of electronic and thermal Free Energies -1433.069233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5729 0.5662 0.0224 1.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1028 -121.9752 -150.6778 14.0906 0.4084 1.3330

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