GENERAL INFO

Title: 000008612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8583
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: -1225.70375952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6614 4.2107 3.9970 6.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2935 -116.4138 -118.5957 9.7165 6.1320 -0.7521

JOB |

Energies

Energy Value Units
SCF Done: -1225.70369426 Eh
Zero-point correction 0.301611 Eh
Thermal correction to Energy 0.320866 Eh
Thermal correction to Enthalpy 0.321810 Eh
Thermal correction to Gibbs Free Energy 0.251805 Eh
Sum of electronic and zero-point Energies -1225.402084 Eh
Sum of electronic and thermal Energies -1225.382828 Eh
Sum of electronic and thermal Enthalpies -1225.381884 Eh
Sum of electronic and thermal Free Energies -1225.451889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2197 -5.8045 -1.4709 6.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4863 -113.5613 -117.0247 -14.9309 -1.5814 -0.0401

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