GENERAL INFO

Title: 000224463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO
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: -898.974809162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9400 1.5681 -0.0689 1.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9026 -69.1436 -71.6969 1.4416 -1.7273 -2.7646

JOB |

Energies

Energy Value Units
SCF Done: -898.974834647 Eh
Zero-point correction 0.140953 Eh
Thermal correction to Energy 0.151501 Eh
Thermal correction to Enthalpy 0.152445 Eh
Thermal correction to Gibbs Free Energy 0.104373 Eh
Sum of electronic and zero-point Energies -898.833881 Eh
Sum of electronic and thermal Energies -898.823334 Eh
Sum of electronic and thermal Enthalpies -898.822389 Eh
Sum of electronic and thermal Free Energies -898.870461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7012 -1.5878 0.5786 1.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5252 -67.1433 -73.3350 0.5777 1.5211 0.8475

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