GENERAL INFO

Title: 000167683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -807.020682127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 -4.0283 1.8057 4.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7771 -99.0230 -104.4561 -11.9974 -3.6342 2.0957

JOB |

Energies

Energy Value Units
SCF Done: -807.020655438 Eh
Zero-point correction 0.295321 Eh
Thermal correction to Energy 0.312366 Eh
Thermal correction to Enthalpy 0.313310 Eh
Thermal correction to Gibbs Free Energy 0.251441 Eh
Sum of electronic and zero-point Energies -806.725334 Eh
Sum of electronic and thermal Energies -806.708290 Eh
Sum of electronic and thermal Enthalpies -806.707345 Eh
Sum of electronic and thermal Free Energies -806.769215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4171 -4.0270 1.8387 4.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2189 -99.0607 -104.4768 -11.3013 -3.4378 2.2242

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