GENERAL INFO

Title: 000239057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClNO2
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: -1359.49036831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3690 -1.2862 0.0415 7.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2124 -136.7933 -132.8282 -9.0794 -8.0157 0.5720

JOB |

Energies

Energy Value Units
SCF Done: -1359.49038025 Eh
Zero-point correction 0.290018 Eh
Thermal correction to Energy 0.310848 Eh
Thermal correction to Enthalpy 0.311792 Eh
Thermal correction to Gibbs Free Energy 0.235320 Eh
Sum of electronic and zero-point Energies -1359.200362 Eh
Sum of electronic and thermal Energies -1359.179532 Eh
Sum of electronic and thermal Enthalpies -1359.178588 Eh
Sum of electronic and thermal Free Energies -1359.255061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3432 -0.1970 -1.4140 7.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9937 -133.0634 -136.4828 6.5756 -10.0200 -1.6552

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