GENERAL INFO

Title: 000147245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -731.836477206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6437 -0.4109 -2.1927 2.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0536 -100.9662 -105.0986 -5.4391 -2.5177 -6.2655

JOB |

Energies

Energy Value Units
SCF Done: -731.836469583 Eh
Zero-point correction 0.294567 Eh
Thermal correction to Energy 0.309000 Eh
Thermal correction to Enthalpy 0.309944 Eh
Thermal correction to Gibbs Free Energy 0.253891 Eh
Sum of electronic and zero-point Energies -731.541903 Eh
Sum of electronic and thermal Energies -731.527469 Eh
Sum of electronic and thermal Enthalpies -731.526525 Eh
Sum of electronic and thermal Free Energies -731.582578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6509 -0.4013 -2.1890 2.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0036 -100.9451 -105.1567 -5.5653 -2.5696 -6.3383

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