GENERAL INFO

Title: 000020797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -659.094140700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5577 1.4892 -1.6405 5.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1017 -94.6038 -97.6817 6.0986 -3.1439 0.3126

JOB |

Energies

Energy Value Units
SCF Done: -659.094150729 Eh
Zero-point correction 0.331097 Eh
Thermal correction to Energy 0.347605 Eh
Thermal correction to Enthalpy 0.348549 Eh
Thermal correction to Gibbs Free Energy 0.287768 Eh
Sum of electronic and zero-point Energies -658.763054 Eh
Sum of electronic and thermal Energies -658.746546 Eh
Sum of electronic and thermal Enthalpies -658.745601 Eh
Sum of electronic and thermal Free Energies -658.806383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4688 1.7851 1.5915 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9848 -95.2593 -97.8183 -7.4180 -3.3445 -1.0938

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