GENERAL INFO

Title: 000185951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 O 2
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: -1204.91891998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8393 -0.1680 1.2982 2.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3913 -125.8666 -106.8640 -0.2668 2.8538 2.2094

JOB |

Energies

Energy Value Units
SCF Done: -1204.91890467 Eh
Zero-point correction 0.227412 Eh
Thermal correction to Energy 0.242750 Eh
Thermal correction to Enthalpy 0.243694 Eh
Thermal correction to Gibbs Free Energy 0.183599 Eh
Sum of electronic and zero-point Energies -1204.691493 Eh
Sum of electronic and thermal Energies -1204.676154 Eh
Sum of electronic and thermal Enthalpies -1204.675210 Eh
Sum of electronic and thermal Free Energies -1204.735306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8917 1.0028 0.7163 2.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5912 -116.9998 -115.0282 -3.3272 -1.6661 9.9758

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