GENERAL INFO

Title: 000021166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1225.70815708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2366 -1.5469 0.5440 8.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2443 -115.0055 -116.7076 9.5453 -5.4554 0.3469

JOB |

Energies

Energy Value Units
SCF Done: -1225.70819410 Eh
Zero-point correction 0.302751 Eh
Thermal correction to Energy 0.322335 Eh
Thermal correction to Enthalpy 0.323279 Eh
Thermal correction to Gibbs Free Energy 0.252201 Eh
Sum of electronic and zero-point Energies -1225.405443 Eh
Sum of electronic and thermal Energies -1225.385859 Eh
Sum of electronic and thermal Enthalpies -1225.384915 Eh
Sum of electronic and thermal Free Energies -1225.455994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2068 -1.7806 -0.0850 8.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1936 -116.2167 -116.2369 11.6496 -2.2312 0.8999

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