GENERAL INFO

Title: 000238517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.627551339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1375 -1.3258 1.0616 1.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4035 -91.6316 -96.7496 -1.9212 -8.7613 -7.3056

JOB |

Energies

Energy Value Units
SCF Done: -692.627558924 Eh
Zero-point correction 0.263367 Eh
Thermal correction to Energy 0.278359 Eh
Thermal correction to Enthalpy 0.279304 Eh
Thermal correction to Gibbs Free Energy 0.219234 Eh
Sum of electronic and zero-point Energies -692.364192 Eh
Sum of electronic and thermal Energies -692.349199 Eh
Sum of electronic and thermal Enthalpies -692.348255 Eh
Sum of electronic and thermal Free Energies -692.408325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1046 1.5172 -0.7700 1.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4795 -89.3834 -97.3834 0.8107 9.4177 -5.2676

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