GENERAL INFO

Title: 000111345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 Cl 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: -1042.59316287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4023 2.9029 -0.8429 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8256 -92.6167 -95.0720 13.1808 -8.7234 3.1839

JOB |

Energies

Energy Value Units
SCF Done: -1042.59317864 Eh
Zero-point correction 0.323815 Eh
Thermal correction to Energy 0.342537 Eh
Thermal correction to Enthalpy 0.343481 Eh
Thermal correction to Gibbs Free Energy 0.272484 Eh
Sum of electronic and zero-point Energies -1042.269364 Eh
Sum of electronic and thermal Energies -1042.250642 Eh
Sum of electronic and thermal Enthalpies -1042.249697 Eh
Sum of electronic and thermal Free Energies -1042.320695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4774 -2.9621 0.0268 3.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1464 -92.9070 -93.1504 -13.3570 4.7087 2.8730

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