GENERAL INFO

Title: 000246672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151540
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: -768.994371954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8555 -3.4430 -1.1415 4.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5001 -99.0088 -101.6474 -4.5135 0.0145 0.8919

JOB |

Energies

Energy Value Units
SCF Done: -768.994284652 Eh
Zero-point correction 0.289689 Eh
Thermal correction to Energy 0.306533 Eh
Thermal correction to Enthalpy 0.307477 Eh
Thermal correction to Gibbs Free Energy 0.245080 Eh
Sum of electronic and zero-point Energies -768.704595 Eh
Sum of electronic and thermal Energies -768.687752 Eh
Sum of electronic and thermal Enthalpies -768.686808 Eh
Sum of electronic and thermal Free Energies -768.749204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8097 -3.6580 0.1922 4.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3497 -99.8410 -101.9278 4.5848 1.0567 -0.4182

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