GENERAL INFO

Title: 000243406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21ClO2
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: -1079.49954994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1225 2.3833 -0.7712 2.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2207 -101.6763 -101.1176 3.4775 -6.7012 -1.5081

JOB |

Energies

Energy Value Units
SCF Done: -1079.49951693 Eh
Zero-point correction 0.309757 Eh
Thermal correction to Energy 0.326922 Eh
Thermal correction to Enthalpy 0.327866 Eh
Thermal correction to Gibbs Free Energy 0.263465 Eh
Sum of electronic and zero-point Energies -1079.189760 Eh
Sum of electronic and thermal Energies -1079.172595 Eh
Sum of electronic and thermal Enthalpies -1079.171650 Eh
Sum of electronic and thermal Free Energies -1079.236051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7398 -1.7197 -1.2459 2.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2851 -98.3017 -102.9224 4.2300 5.8024 3.1960

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