GENERAL INFO

Title: 000184256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112793
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: -770.163102325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 0.3997 -0.4013 0.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3814 -97.7502 -105.7230 12.5436 4.0709 -2.6238

JOB |

Energies

Energy Value Units
SCF Done: -770.163087596 Eh
Zero-point correction 0.309853 Eh
Thermal correction to Energy 0.328218 Eh
Thermal correction to Enthalpy 0.329162 Eh
Thermal correction to Gibbs Free Energy 0.262870 Eh
Sum of electronic and zero-point Energies -769.853234 Eh
Sum of electronic and thermal Energies -769.834870 Eh
Sum of electronic and thermal Enthalpies -769.833925 Eh
Sum of electronic and thermal Free Energies -769.900217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0808 0.4230 -0.3745 0.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1096 -98.5550 -106.2162 11.8989 4.5504 -2.4396

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