GENERAL INFO

Title: 000185074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -808.239892797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4809 -0.7655 -2.3270 5.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1760 -110.5924 -105.8785 8.6957 3.2387 -1.9494

JOB |

Energies

Energy Value Units
SCF Done: -808.239882643 Eh
Zero-point correction 0.315924 Eh
Thermal correction to Energy 0.335107 Eh
Thermal correction to Enthalpy 0.336051 Eh
Thermal correction to Gibbs Free Energy 0.264763 Eh
Sum of electronic and zero-point Energies -807.923959 Eh
Sum of electronic and thermal Energies -807.904775 Eh
Sum of electronic and thermal Enthalpies -807.903831 Eh
Sum of electronic and thermal Free Energies -807.975120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4811 0.0255 -2.4493 5.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8453 -108.9153 -107.4898 8.1844 -5.5267 3.0176

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