GENERAL INFO

Title: 000103213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.023341724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5647 0.8742 1.1871 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8609 -89.6113 -94.2259 -3.7420 -5.3443 -2.3388

JOB |

Energies

Energy Value Units
SCF Done: -621.023361472 Eh
Zero-point correction 0.322073 Eh
Thermal correction to Energy 0.339539 Eh
Thermal correction to Enthalpy 0.340483 Eh
Thermal correction to Gibbs Free Energy 0.275891 Eh
Sum of electronic and zero-point Energies -620.701289 Eh
Sum of electronic and thermal Energies -620.683823 Eh
Sum of electronic and thermal Enthalpies -620.682879 Eh
Sum of electronic and thermal Free Energies -620.747470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5197 1.0928 1.1770 4.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5933 -90.2285 -94.1410 -5.3917 -5.1276 -2.6914

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