GENERAL INFO

Title: 000021488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -617.946487123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2087 -2.4393 0.0672 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7841 -82.4888 -82.0231 11.2798 1.9005 1.6260

JOB |

Energies

Energy Value Units
SCF Done: -617.946491779 Eh
Zero-point correction 0.287018 Eh
Thermal correction to Energy 0.303580 Eh
Thermal correction to Enthalpy 0.304524 Eh
Thermal correction to Gibbs Free Energy 0.240651 Eh
Sum of electronic and zero-point Energies -617.659473 Eh
Sum of electronic and thermal Energies -617.642912 Eh
Sum of electronic and thermal Enthalpies -617.641968 Eh
Sum of electronic and thermal Free Energies -617.705841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2066 -2.4405 0.0083 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7461 -82.5206 -82.0017 11.4690 2.1688 1.3451

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