GENERAL INFO

Title: 000226550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.984425341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0350 1.0264 2.6478 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6795 -99.9759 -101.0540 4.0809 3.7035 -1.7467

JOB |

Energies

Energy Value Units
SCF Done: -768.984486508 Eh
Zero-point correction 0.291593 Eh
Thermal correction to Energy 0.307854 Eh
Thermal correction to Enthalpy 0.308799 Eh
Thermal correction to Gibbs Free Energy 0.244738 Eh
Sum of electronic and zero-point Energies -768.692894 Eh
Sum of electronic and thermal Energies -768.676632 Eh
Sum of electronic and thermal Enthalpies -768.675688 Eh
Sum of electronic and thermal Free Energies -768.739749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9603 2.3026 1.7063 3.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3498 -101.7911 -99.0230 5.2835 1.0546 -1.1823

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