GENERAL INFO

Title: 000092964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59643
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: -808.185510785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0856 1.8164 -0.1908 2.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2048 -111.1341 -112.9065 2.5524 3.9193 7.5159

JOB |

Energies

Energy Value Units
SCF Done: -808.185595655 Eh
Zero-point correction 0.312904 Eh
Thermal correction to Energy 0.333100 Eh
Thermal correction to Enthalpy 0.334044 Eh
Thermal correction to Gibbs Free Energy 0.261750 Eh
Sum of electronic and zero-point Energies -807.872691 Eh
Sum of electronic and thermal Energies -807.852495 Eh
Sum of electronic and thermal Enthalpies -807.851551 Eh
Sum of electronic and thermal Free Energies -807.923846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0676 -1.7979 0.3765 2.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3375 -109.3818 -114.4826 -3.0808 -3.8699 7.3177

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