GENERAL INFO

Title: 000103734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83519
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: -731.883553033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6715 2.1907 -0.3580 2.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1208 -102.7557 -102.6101 -6.1844 -0.5375 0.0380

JOB |

Energies

Energy Value Units
SCF Done: -731.883542270 Eh
Zero-point correction 0.294985 Eh
Thermal correction to Energy 0.309636 Eh
Thermal correction to Enthalpy 0.310580 Eh
Thermal correction to Gibbs Free Energy 0.250994 Eh
Sum of electronic and zero-point Energies -731.588558 Eh
Sum of electronic and thermal Energies -731.573906 Eh
Sum of electronic and thermal Enthalpies -731.572962 Eh
Sum of electronic and thermal Free Energies -731.632548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6681 2.2024 -0.2859 2.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3084 -102.7933 -102.6086 -6.4529 -0.8561 0.1491

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