GENERAL INFO

Title: 000189220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.208805244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2151 -3.4227 1.0414 3.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9284 -108.8422 -101.9794 -0.1053 -6.0275 1.3762

JOB |

Energies

Energy Value Units
SCF Done: -734.208878355 Eh
Zero-point correction 0.334593 Eh
Thermal correction to Energy 0.351433 Eh
Thermal correction to Enthalpy 0.352377 Eh
Thermal correction to Gibbs Free Energy 0.292018 Eh
Sum of electronic and zero-point Energies -733.874286 Eh
Sum of electronic and thermal Energies -733.857445 Eh
Sum of electronic and thermal Enthalpies -733.856501 Eh
Sum of electronic and thermal Free Energies -733.916860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 -3.1944 1.6224 3.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0135 -108.2529 -102.6975 -0.8207 -6.0521 2.4720

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