GENERAL INFO

Title: 000128455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -884.528179424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7296 3.0447 5.0216 6.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9880 -123.9307 -110.8179 -0.2430 -8.8809 -4.9543

JOB |

Energies

Energy Value Units
SCF Done: -884.528182727 Eh
Zero-point correction 0.345164 Eh
Thermal correction to Energy 0.363976 Eh
Thermal correction to Enthalpy 0.364920 Eh
Thermal correction to Gibbs Free Energy 0.300589 Eh
Sum of electronic and zero-point Energies -884.183019 Eh
Sum of electronic and thermal Energies -884.164207 Eh
Sum of electronic and thermal Enthalpies -884.163263 Eh
Sum of electronic and thermal Free Energies -884.227594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 -3.1645 4.9582 6.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2060 -124.3247 -110.4454 -0.3605 8.7259 4.7316

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