GENERAL INFO

Title: 000114687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94034
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: -810.497807564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5607 1.4628 1.4459 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8995 -119.4514 -109.2420 3.8957 -4.0767 4.3135

JOB |

Energies

Energy Value Units
SCF Done: -810.497810968 Eh
Zero-point correction 0.355004 Eh
Thermal correction to Energy 0.376397 Eh
Thermal correction to Enthalpy 0.377341 Eh
Thermal correction to Gibbs Free Energy 0.306756 Eh
Sum of electronic and zero-point Energies -810.142807 Eh
Sum of electronic and thermal Energies -810.121414 Eh
Sum of electronic and thermal Enthalpies -810.120469 Eh
Sum of electronic and thermal Free Energies -810.191055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5650 1.4317 -1.4722 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8505 -119.6082 -109.0832 -3.8535 -3.9559 -4.2170

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