GENERAL INFO

Title: 000017313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 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: -809.285228138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7869 -1.2094 -0.0279 3.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0126 -66.3497 -61.1897 2.0147 -0.0012 -0.1489

JOB |

Energies

Energy Value Units
SCF Done: -809.285227668 Eh
Zero-point correction 0.185900 Eh
Thermal correction to Energy 0.197498 Eh
Thermal correction to Enthalpy 0.198443 Eh
Thermal correction to Gibbs Free Energy 0.146571 Eh
Sum of electronic and zero-point Energies -809.099327 Eh
Sum of electronic and thermal Energies -809.087729 Eh
Sum of electronic and thermal Enthalpies -809.086785 Eh
Sum of electronic and thermal Free Energies -809.138657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7120 -1.4232 0.0014 3.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9058 -66.9524 -61.1853 -2.7112 0.0051 0.0012

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