GENERAL INFO

Title: 000239102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144973
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: -768.909251253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6271 1.8488 -0.5105 2.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5156 -89.6531 -104.3988 2.4174 0.7888 1.7028

JOB |

Energies

Energy Value Units
SCF Done: -768.909234292 Eh
Zero-point correction 0.287560 Eh
Thermal correction to Energy 0.305524 Eh
Thermal correction to Enthalpy 0.306468 Eh
Thermal correction to Gibbs Free Energy 0.240048 Eh
Sum of electronic and zero-point Energies -768.621674 Eh
Sum of electronic and thermal Energies -768.603710 Eh
Sum of electronic and thermal Enthalpies -768.602766 Eh
Sum of electronic and thermal Free Energies -768.669187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6838 -1.8337 0.4921 2.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4560 -89.9377 -104.2750 -2.3632 -0.6658 1.7118

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