GENERAL INFO

Title: 000108312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.549247823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2751 -0.2206 1.5981 1.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7501 -73.0295 -82.8075 0.3679 5.2071 7.1929

JOB |

Energies

Energy Value Units
SCF Done: -542.549250873 Eh
Zero-point correction 0.269719 Eh
Thermal correction to Energy 0.283813 Eh
Thermal correction to Enthalpy 0.284757 Eh
Thermal correction to Gibbs Free Energy 0.226516 Eh
Sum of electronic and zero-point Energies -542.279532 Eh
Sum of electronic and thermal Energies -542.265438 Eh
Sum of electronic and thermal Enthalpies -542.264494 Eh
Sum of electronic and thermal Free Energies -542.322735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2759 -0.2397 1.5953 1.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6153 -73.2191 -82.7060 0.4125 4.8903 7.2905

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