GENERAL INFO

Title: 000118507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -808.215010295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0511 0.0596 -0.1372 5.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4977 -108.9580 -110.5885 -10.5202 -6.7825 1.3398

JOB |

Energies

Energy Value Units
SCF Done: -808.215023545 Eh
Zero-point correction 0.316201 Eh
Thermal correction to Energy 0.335537 Eh
Thermal correction to Enthalpy 0.336482 Eh
Thermal correction to Gibbs Free Energy 0.265541 Eh
Sum of electronic and zero-point Energies -807.898822 Eh
Sum of electronic and thermal Energies -807.879486 Eh
Sum of electronic and thermal Enthalpies -807.878542 Eh
Sum of electronic and thermal Free Energies -807.949483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0530 0.0511 -0.0166 5.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1384 -108.3447 -111.3373 12.5676 0.0433 0.1565

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