GENERAL INFO

Title: 000103904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.867581804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0684 0.6555 2.6530 2.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5846 -94.5962 -92.6559 -1.0814 1.6911 -0.6894

JOB |

Energies

Energy Value Units
SCF Done: -619.867605106 Eh
Zero-point correction 0.302168 Eh
Thermal correction to Energy 0.318326 Eh
Thermal correction to Enthalpy 0.319270 Eh
Thermal correction to Gibbs Free Energy 0.258337 Eh
Sum of electronic and zero-point Energies -619.565437 Eh
Sum of electronic and thermal Energies -619.549279 Eh
Sum of electronic and thermal Enthalpies -619.548335 Eh
Sum of electronic and thermal Free Energies -619.609268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0974 -0.1175 -2.7189 2.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1040 -94.3353 -93.1873 0.0144 1.2296 0.8524

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