GENERAL INFO

Title: 000179810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4
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: -883.379510978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6406 2.3020 -1.8457 3.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0214 -101.0166 -118.4187 5.2620 -5.3395 6.3264

JOB |

Energies

Energy Value Units
SCF Done: -883.379491717 Eh
Zero-point correction 0.320436 Eh
Thermal correction to Energy 0.340920 Eh
Thermal correction to Enthalpy 0.341864 Eh
Thermal correction to Gibbs Free Energy 0.267939 Eh
Sum of electronic and zero-point Energies -883.059056 Eh
Sum of electronic and thermal Energies -883.038572 Eh
Sum of electronic and thermal Enthalpies -883.037628 Eh
Sum of electronic and thermal Free Energies -883.111553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7817 -2.5461 -2.0746 3.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1382 -102.9917 -119.7043 3.9087 4.3743 -6.2564

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