GENERAL INFO

Title: 000008166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -1005.53976178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8993 -1.0864 0.1150 4.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3241 -99.4653 -93.1839 -5.9472 0.8400 0.4923

JOB |

Energies

Energy Value Units
SCF Done: -1005.53979757 Eh
Zero-point correction 0.325543 Eh
Thermal correction to Energy 0.344045 Eh
Thermal correction to Enthalpy 0.344989 Eh
Thermal correction to Gibbs Free Energy 0.275412 Eh
Sum of electronic and zero-point Energies -1005.214254 Eh
Sum of electronic and thermal Energies -1005.195752 Eh
Sum of electronic and thermal Enthalpies -1005.194808 Eh
Sum of electronic and thermal Free Energies -1005.264386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8707 -1.1899 0.0178 4.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8427 -100.0512 -93.1421 -6.8382 0.0952 0.0132

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