GENERAL INFO

Title: 000244733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O
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: -1261.09766335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1609 1.4427 -0.5397 1.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1528 -124.9774 -117.3991 -13.4839 9.1151 -1.3598

JOB |

Energies

Energy Value Units
SCF Done: -1261.09759326 Eh
Zero-point correction 0.249090 Eh
Thermal correction to Energy 0.266006 Eh
Thermal correction to Enthalpy 0.266950 Eh
Thermal correction to Gibbs Free Energy 0.201159 Eh
Sum of electronic and zero-point Energies -1260.848503 Eh
Sum of electronic and thermal Energies -1260.831587 Eh
Sum of electronic and thermal Enthalpies -1260.830643 Eh
Sum of electronic and thermal Free Energies -1260.896435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3370 -1.3850 0.1237 1.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5765 -126.3831 -119.9731 -16.3362 -2.3282 4.7351

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