GENERAL INFO

Title: 000053906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 O 1
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: -1189.80111840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3657 -3.5177 -0.2377 4.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8763 -115.7868 -113.7118 -0.3629 -5.1535 -0.6204

JOB |

Energies

Energy Value Units
SCF Done: -1189.80100043 Eh
Zero-point correction 0.323627 Eh
Thermal correction to Energy 0.343442 Eh
Thermal correction to Enthalpy 0.344386 Eh
Thermal correction to Gibbs Free Energy 0.274471 Eh
Sum of electronic and zero-point Energies -1189.477374 Eh
Sum of electronic and thermal Energies -1189.457558 Eh
Sum of electronic and thermal Enthalpies -1189.456614 Eh
Sum of electronic and thermal Free Energies -1189.526530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3324 3.3771 -1.1168 4.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9885 -114.1806 -114.1221 1.3905 5.6648 1.5926

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