GENERAL INFO

Title: 000169739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 3
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: -768.972762351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3003 5.4587 0.7765 6.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8901 -102.3280 -101.5674 1.1122 -5.7671 -2.2743

JOB |

Energies

Energy Value Units
SCF Done: -768.972765527 Eh
Zero-point correction 0.289692 Eh
Thermal correction to Energy 0.306918 Eh
Thermal correction to Enthalpy 0.307862 Eh
Thermal correction to Gibbs Free Energy 0.244916 Eh
Sum of electronic and zero-point Energies -768.683073 Eh
Sum of electronic and thermal Energies -768.665847 Eh
Sum of electronic and thermal Enthalpies -768.664903 Eh
Sum of electronic and thermal Free Energies -768.727849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3225 5.4320 -0.8382 6.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2305 -101.8406 -101.6394 -1.1287 -5.6144 2.3804

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