GENERAL INFO

Title: 000060229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1301.78237038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8314 -1.4258 -3.1271 3.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1798 -116.8277 -132.3104 3.4973 -8.4378 -0.8526

JOB |

Energies

Energy Value Units
SCF Done: -1301.78237941 Eh
Zero-point correction 0.311727 Eh
Thermal correction to Energy 0.332787 Eh
Thermal correction to Enthalpy 0.333731 Eh
Thermal correction to Gibbs Free Energy 0.257976 Eh
Sum of electronic and zero-point Energies -1301.470653 Eh
Sum of electronic and thermal Energies -1301.449592 Eh
Sum of electronic and thermal Enthalpies -1301.448648 Eh
Sum of electronic and thermal Free Energies -1301.524404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8069 1.2617 -3.2104 3.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8198 -116.5363 -131.9643 3.4555 9.2242 0.3087

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