GENERAL INFO

Title: 000295306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO
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: -1208.25855641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0324 4.6656 1.4586 4.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4834 -125.8429 -111.3724 7.2753 -0.4657 -0.3415

JOB |

Energies

Energy Value Units
SCF Done: -1208.25851011 Eh
Zero-point correction 0.276782 Eh
Thermal correction to Energy 0.293894 Eh
Thermal correction to Enthalpy 0.294839 Eh
Thermal correction to Gibbs Free Energy 0.230670 Eh
Sum of electronic and zero-point Energies -1207.981728 Eh
Sum of electronic and thermal Energies -1207.964616 Eh
Sum of electronic and thermal Enthalpies -1207.963672 Eh
Sum of electronic and thermal Free Energies -1208.027840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7229 4.6846 -0.2076 4.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8775 -121.7587 -112.3950 -8.2912 -2.0141 -4.3991

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