GENERAL INFO

Title: 000005156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 3
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: -807.015210555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0160 -4.0374 3.7962 5.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8795 -101.5820 -109.4414 -4.9164 -14.7847 6.3456

JOB |

Energies

Energy Value Units
SCF Done: -807.015224618 Eh
Zero-point correction 0.296214 Eh
Thermal correction to Energy 0.312900 Eh
Thermal correction to Enthalpy 0.313844 Eh
Thermal correction to Gibbs Free Energy 0.253061 Eh
Sum of electronic and zero-point Energies -806.719010 Eh
Sum of electronic and thermal Energies -806.702324 Eh
Sum of electronic and thermal Enthalpies -806.701380 Eh
Sum of electronic and thermal Free Energies -806.762164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1630 3.7489 -4.0055 5.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1172 -100.6848 -110.5561 5.4209 14.2750 6.1824

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