GENERAL INFO

Title: 000275630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173571
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: -768.934702324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3576 1.5272 -0.7540 6.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5485 -111.4997 -96.8049 0.8437 -2.8035 -0.4321

JOB |

Energies

Energy Value Units
SCF Done: -768.934672037 Eh
Zero-point correction 0.288927 Eh
Thermal correction to Energy 0.304141 Eh
Thermal correction to Enthalpy 0.305085 Eh
Thermal correction to Gibbs Free Energy 0.246256 Eh
Sum of electronic and zero-point Energies -768.645745 Eh
Sum of electronic and thermal Energies -768.630531 Eh
Sum of electronic and thermal Enthalpies -768.629587 Eh
Sum of electronic and thermal Free Energies -768.688416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3477 -1.5375 -0.8145 6.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4076 -111.0750 -97.0273 0.9308 1.5635 -2.5027

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