GENERAL INFO

Title: 000038042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -965.064492673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3562 -1.0496 0.2771 3.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2945 -91.6238 -85.1157 4.0584 -0.4908 -1.3444

JOB |

Energies

Energy Value Units
SCF Done: -965.064487058 Eh
Zero-point correction 0.274325 Eh
Thermal correction to Energy 0.290914 Eh
Thermal correction to Enthalpy 0.291858 Eh
Thermal correction to Gibbs Free Energy 0.226508 Eh
Sum of electronic and zero-point Energies -964.790163 Eh
Sum of electronic and thermal Energies -964.773573 Eh
Sum of electronic and thermal Enthalpies -964.772629 Eh
Sum of electronic and thermal Free Energies -964.837979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3241 -1.1430 -0.2942 3.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5142 -92.1826 -85.0299 -4.8744 -0.2599 1.1540

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