GENERAL INFO

Title: 000135937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 Cl 1 N 1 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: -1134.75578708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2647 1.8867 -2.4897 3.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8694 -122.3408 -108.8479 4.2575 9.0512 -5.6504

JOB |

Energies

Energy Value Units
SCF Done: -1134.75577217 Eh
Zero-point correction 0.326642 Eh
Thermal correction to Energy 0.344294 Eh
Thermal correction to Enthalpy 0.345238 Eh
Thermal correction to Gibbs Free Energy 0.276919 Eh
Sum of electronic and zero-point Energies -1134.429131 Eh
Sum of electronic and thermal Energies -1134.411479 Eh
Sum of electronic and thermal Enthalpies -1134.410534 Eh
Sum of electronic and thermal Free Energies -1134.478853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5069 -1.9834 -2.6770 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9815 -115.2845 -108.2448 11.9415 -10.0856 1.3357

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