GENERAL INFO

Title: 000100968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -810.609089630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6314 -3.6322 -2.6191 6.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2655 -101.8179 -111.9800 9.9968 9.3200 -2.0836

JOB |

Energies

Energy Value Units
SCF Done: -810.609075558 Eh
Zero-point correction 0.359932 Eh
Thermal correction to Energy 0.380026 Eh
Thermal correction to Enthalpy 0.380970 Eh
Thermal correction to Gibbs Free Energy 0.309860 Eh
Sum of electronic and zero-point Energies -810.249143 Eh
Sum of electronic and thermal Energies -810.229050 Eh
Sum of electronic and thermal Enthalpies -810.228105 Eh
Sum of electronic and thermal Free Energies -810.299216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8222 4.5006 2.5754 6.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7052 -107.4527 -111.9106 -15.4889 -9.0228 -4.1513

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