GENERAL INFO

Title: 000263816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167391
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: -768.971358177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0511 -1.0562 -0.7206 1.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0904 -97.6598 -103.9692 5.9446 -0.1618 -5.0437

JOB |

Energies

Energy Value Units
SCF Done: -768.971339392 Eh
Zero-point correction 0.290127 Eh
Thermal correction to Energy 0.306506 Eh
Thermal correction to Enthalpy 0.307451 Eh
Thermal correction to Gibbs Free Energy 0.245495 Eh
Sum of electronic and zero-point Energies -768.681212 Eh
Sum of electronic and thermal Energies -768.664833 Eh
Sum of electronic and thermal Enthalpies -768.663889 Eh
Sum of electronic and thermal Free Energies -768.725844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1879 0.5593 -1.0088 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2221 -97.3629 -105.8346 2.7872 -1.4979 2.6771

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