GENERAL INFO

Title: 000113036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87777
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: -770.164707618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4627 0.0715 -0.0761 0.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8569 -104.6290 -99.5933 -0.0138 -11.5829 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -770.164703836 Eh
Zero-point correction 0.309874 Eh
Thermal correction to Energy 0.328597 Eh
Thermal correction to Enthalpy 0.329541 Eh
Thermal correction to Gibbs Free Energy 0.259881 Eh
Sum of electronic and zero-point Energies -769.854830 Eh
Sum of electronic and thermal Energies -769.836107 Eh
Sum of electronic and thermal Enthalpies -769.835163 Eh
Sum of electronic and thermal Free Energies -769.904823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4619 0.0795 0.0729 0.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2262 -99.4457 -104.6328 11.6114 -0.0916 -0.0345

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