GENERAL INFO

Title: 000114986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90023
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: -808.179990450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5647 0.0343 -0.0005 4.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7646 -103.6445 -113.4014 0.0093 -0.0040 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -808.179988237 Eh
Zero-point correction 0.317734 Eh
Thermal correction to Energy 0.332252 Eh
Thermal correction to Enthalpy 0.333196 Eh
Thermal correction to Gibbs Free Energy 0.278067 Eh
Sum of electronic and zero-point Energies -807.862254 Eh
Sum of electronic and thermal Energies -807.847736 Eh
Sum of electronic and thermal Enthalpies -807.846792 Eh
Sum of electronic and thermal Free Energies -807.901921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5648 -0.0212 0.0005 4.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3978 -103.6445 -113.4014 0.0461 0.0025 0.0014

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