GENERAL INFO

Title: 000295366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O
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: -1145.81676707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8822 -2.6556 0.0002 3.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8782 -93.9627 -113.2192 10.3065 0.0134 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1145.81672934 Eh
Zero-point correction 0.211652 Eh
Thermal correction to Energy 0.226433 Eh
Thermal correction to Enthalpy 0.227377 Eh
Thermal correction to Gibbs Free Energy 0.167121 Eh
Sum of electronic and zero-point Energies -1145.605077 Eh
Sum of electronic and thermal Energies -1145.590296 Eh
Sum of electronic and thermal Enthalpies -1145.589352 Eh
Sum of electronic and thermal Free Energies -1145.649609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7384 -2.7517 -0.0022 3.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4528 -93.5181 -113.2176 -10.4894 0.0054 0.0120

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