GENERAL INFO

Title: 000237235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144653
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: -768.922747190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3583 -2.7623 -0.4350 3.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3400 -94.0824 -104.4482 -3.0672 5.7341 0.8768

JOB |

Energies

Energy Value Units
SCF Done: -768.922724811 Eh
Zero-point correction 0.287916 Eh
Thermal correction to Energy 0.305104 Eh
Thermal correction to Enthalpy 0.306048 Eh
Thermal correction to Gibbs Free Energy 0.241747 Eh
Sum of electronic and zero-point Energies -768.634808 Eh
Sum of electronic and thermal Energies -768.617621 Eh
Sum of electronic and thermal Enthalpies -768.616677 Eh
Sum of electronic and thermal Free Energies -768.680978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4884 2.7258 0.1365 3.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9583 -94.3715 -104.2510 2.5396 -6.2916 0.1885

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