GENERAL INFO

Title: 000263380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167690
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: -768.987671623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5181 -0.5610 2.1205 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5360 -97.9368 -102.1124 1.2583 -2.6579 3.6512

JOB |

Energies

Energy Value Units
SCF Done: -768.987617650 Eh
Zero-point correction 0.291876 Eh
Thermal correction to Energy 0.307438 Eh
Thermal correction to Enthalpy 0.308382 Eh
Thermal correction to Gibbs Free Energy 0.248605 Eh
Sum of electronic and zero-point Energies -768.695742 Eh
Sum of electronic and thermal Energies -768.680179 Eh
Sum of electronic and thermal Enthalpies -768.679235 Eh
Sum of electronic and thermal Free Energies -768.739013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4640 0.4689 -2.1801 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9813 -97.8619 -102.0436 -1.0956 2.6099 3.6693

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