GENERAL INFO

Title: 000245909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClNO2
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: -1209.71502195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5237 0.7352 1.8759 4.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2643 -126.4334 -117.1447 -7.8020 1.9149 -6.9023

JOB |

Energies

Energy Value Units
SCF Done: -1209.71479731 Eh
Zero-point correction 0.314037 Eh
Thermal correction to Energy 0.332677 Eh
Thermal correction to Enthalpy 0.333621 Eh
Thermal correction to Gibbs Free Energy 0.264222 Eh
Sum of electronic and zero-point Energies -1209.400761 Eh
Sum of electronic and thermal Energies -1209.382121 Eh
Sum of electronic and thermal Enthalpies -1209.381176 Eh
Sum of electronic and thermal Free Energies -1209.450576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5659 0.9905 1.6668 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1534 -128.6361 -115.5137 -8.4131 2.9938 -5.4891

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