GENERAL INFO

Title: 000134977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -733.086679639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0328 2.5144 0.6559 2.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4712 -99.7933 -103.5531 11.0438 -7.4221 -1.4599

JOB |

Energies

Energy Value Units
SCF Done: -733.086677464 Eh
Zero-point correction 0.311893 Eh
Thermal correction to Energy 0.329928 Eh
Thermal correction to Enthalpy 0.330872 Eh
Thermal correction to Gibbs Free Energy 0.266050 Eh
Sum of electronic and zero-point Energies -732.774785 Eh
Sum of electronic and thermal Energies -732.756750 Eh
Sum of electronic and thermal Enthalpies -732.755806 Eh
Sum of electronic and thermal Free Energies -732.820627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0260 2.5151 -0.6535 2.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3479 -99.6979 -103.5773 -11.1809 -7.4323 1.3392

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