GENERAL INFO

Title: 000126863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67865
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: -617.933535984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3389 -0.5435 1.1959 5.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8003 -81.4831 -78.6797 4.7482 -2.0577 -2.1182

JOB |

Energies

Energy Value Units
SCF Done: -617.933451160 Eh
Zero-point correction 0.288543 Eh
Thermal correction to Energy 0.303465 Eh
Thermal correction to Enthalpy 0.304409 Eh
Thermal correction to Gibbs Free Energy 0.248064 Eh
Sum of electronic and zero-point Energies -617.644908 Eh
Sum of electronic and thermal Energies -617.629987 Eh
Sum of electronic and thermal Enthalpies -617.629042 Eh
Sum of electronic and thermal Free Energies -617.685387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3566 0.6868 -1.0302 5.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9244 -81.1814 -78.9359 -4.9035 1.3115 -2.4404

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