GENERAL INFO

Title: 000267717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN2O2
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: -1261.34053929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8730 -0.8935 0.2626 2.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9075 -105.1869 -128.7261 2.3614 -3.7846 -1.0706

JOB |

Energies

Energy Value Units
SCF Done: -1261.34047077 Eh
Zero-point correction 0.265099 Eh
Thermal correction to Energy 0.282653 Eh
Thermal correction to Enthalpy 0.283597 Eh
Thermal correction to Gibbs Free Energy 0.216769 Eh
Sum of electronic and zero-point Energies -1261.075372 Eh
Sum of electronic and thermal Energies -1261.057818 Eh
Sum of electronic and thermal Enthalpies -1261.056874 Eh
Sum of electronic and thermal Free Energies -1261.123701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8870 -0.8096 -0.4018 2.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0969 -106.3552 -127.5871 -2.3092 -4.4846 5.2433

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