GENERAL INFO

Title: 000189531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116969
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: -768.919385559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4429 1.3261 0.9396 1.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0120 -96.4024 -104.6319 -1.8866 -1.7771 -4.9562

JOB |

Energies

Energy Value Units
SCF Done: -768.919358639 Eh
Zero-point correction 0.286050 Eh
Thermal correction to Energy 0.304055 Eh
Thermal correction to Enthalpy 0.304999 Eh
Thermal correction to Gibbs Free Energy 0.241234 Eh
Sum of electronic and zero-point Energies -768.633309 Eh
Sum of electronic and thermal Energies -768.615304 Eh
Sum of electronic and thermal Enthalpies -768.614360 Eh
Sum of electronic and thermal Free Energies -768.678125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4143 1.3985 0.8429 1.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1975 -97.3753 -103.3811 -2.1686 -2.5805 -5.4216

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