GENERAL INFO

Title: 000262004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO
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: -1207.05758673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7756 -2.8272 0.1149 3.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3080 -109.4828 -121.5598 -5.3723 -1.8939 -0.7183

JOB |

Energies

Energy Value Units
SCF Done: -1207.05761983 Eh
Zero-point correction 0.255484 Eh
Thermal correction to Energy 0.272677 Eh
Thermal correction to Enthalpy 0.273622 Eh
Thermal correction to Gibbs Free Energy 0.208029 Eh
Sum of electronic and zero-point Energies -1206.802136 Eh
Sum of electronic and thermal Energies -1206.784943 Eh
Sum of electronic and thermal Enthalpies -1206.783998 Eh
Sum of electronic and thermal Free Energies -1206.849591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6105 -2.9781 -0.1626 3.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4105 -109.6181 -121.4680 6.1038 -2.1225 0.6095

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