GENERAL INFO

Title: 000068717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 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: -1264.87649419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6909 0.6975 -1.7041 4.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3580 -110.0846 -120.7375 4.3114 -9.0733 -0.4047

JOB |

Energies

Energy Value Units
SCF Done: -1264.87655743 Eh
Zero-point correction 0.328860 Eh
Thermal correction to Energy 0.350868 Eh
Thermal correction to Enthalpy 0.351812 Eh
Thermal correction to Gibbs Free Energy 0.271896 Eh
Sum of electronic and zero-point Energies -1264.547698 Eh
Sum of electronic and thermal Energies -1264.525690 Eh
Sum of electronic and thermal Enthalpies -1264.524746 Eh
Sum of electronic and thermal Free Energies -1264.604661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7233 0.3786 -1.7353 4.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5500 -110.8288 -120.7665 5.7787 -9.1798 0.1108

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