GENERAL INFO

Title: 000038464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 Cl 2 N 1 O 1
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: -1518.90702127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0819 0.3762 -1.0432 1.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6558 -125.4410 -110.9622 -0.7204 -1.6478 -5.8019

JOB |

Energies

Energy Value Units
SCF Done: -1518.90696316 Eh
Zero-point correction 0.307827 Eh
Thermal correction to Energy 0.328059 Eh
Thermal correction to Enthalpy 0.329003 Eh
Thermal correction to Gibbs Free Energy 0.254951 Eh
Sum of electronic and zero-point Energies -1518.599136 Eh
Sum of electronic and thermal Energies -1518.578904 Eh
Sum of electronic and thermal Enthalpies -1518.577960 Eh
Sum of electronic and thermal Free Energies -1518.652012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0992 -0.3043 -1.0489 1.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3952 -126.6061 -109.9039 -0.7511 2.4795 4.1988

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