GENERAL INFO

Title: 000181882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105893
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: -884.455620505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4590 0.3939 0.1194 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4892 -115.9955 -112.0659 -2.6619 0.4626 4.4097

JOB |

Energies

Energy Value Units
SCF Done: -884.455604958 Eh
Zero-point correction 0.344839 Eh
Thermal correction to Energy 0.363471 Eh
Thermal correction to Enthalpy 0.364416 Eh
Thermal correction to Gibbs Free Energy 0.297514 Eh
Sum of electronic and zero-point Energies -884.110766 Eh
Sum of electronic and thermal Energies -884.092134 Eh
Sum of electronic and thermal Enthalpies -884.091189 Eh
Sum of electronic and thermal Free Energies -884.158091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4714 0.2826 0.0054 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2096 -116.2020 -111.7523 2.0227 1.2381 -4.3092

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