GENERAL INFO

Title: 000272484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171211
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: -768.892519484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0000 -0.8010 -2.1549 3.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0055 -85.0494 -105.4667 -3.7621 -4.1599 -2.4658

JOB |

Energies

Energy Value Units
SCF Done: -768.892479795 Eh
Zero-point correction 0.288127 Eh
Thermal correction to Energy 0.305666 Eh
Thermal correction to Enthalpy 0.306610 Eh
Thermal correction to Gibbs Free Energy 0.242900 Eh
Sum of electronic and zero-point Energies -768.604353 Eh
Sum of electronic and thermal Energies -768.586814 Eh
Sum of electronic and thermal Enthalpies -768.585870 Eh
Sum of electronic and thermal Free Energies -768.649580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9989 -1.0735 2.0340 3.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1628 -85.2448 -104.7279 4.0000 -3.7972 4.0262

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