GENERAL INFO

Title: 000076867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -770.150668546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6724 3.0509 -0.7697 3.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4310 -104.7260 -104.7117 9.7992 -2.3909 0.5911

JOB |

Energies

Energy Value Units
SCF Done: -770.150689299 Eh
Zero-point correction 0.309061 Eh
Thermal correction to Energy 0.327819 Eh
Thermal correction to Enthalpy 0.328763 Eh
Thermal correction to Gibbs Free Energy 0.259907 Eh
Sum of electronic and zero-point Energies -769.841629 Eh
Sum of electronic and thermal Energies -769.822870 Eh
Sum of electronic and thermal Enthalpies -769.821926 Eh
Sum of electronic and thermal Free Energies -769.890783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6802 3.1450 0.0082 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4568 -105.2344 -104.4326 9.8226 0.0107 0.0169

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