GENERAL INFO

Title: 000116861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1190.40408022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8233 -0.9060 -0.9341 3.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4817 -86.1659 -99.9758 -9.7332 12.1818 -0.9234

JOB |

Energies

Energy Value Units
SCF Done: -1190.40401666 Eh
Zero-point correction 0.355924 Eh
Thermal correction to Energy 0.376203 Eh
Thermal correction to Enthalpy 0.377147 Eh
Thermal correction to Gibbs Free Energy 0.305920 Eh
Sum of electronic and zero-point Energies -1190.048092 Eh
Sum of electronic and thermal Energies -1190.027814 Eh
Sum of electronic and thermal Enthalpies -1190.026869 Eh
Sum of electronic and thermal Free Energies -1190.098097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1200 1.9254 -1.1397 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2236 -86.3235 -101.0461 -7.0744 -12.3090 2.6853

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