GENERAL INFO

Title: 000292514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.924142846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 0.6517 2.3016 2.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8926 -81.1561 -85.9134 6.0328 -5.2686 -0.3575

JOB |

Energies

Energy Value Units
SCF Done: -617.924078397 Eh
Zero-point correction 0.286969 Eh
Thermal correction to Energy 0.302877 Eh
Thermal correction to Enthalpy 0.303821 Eh
Thermal correction to Gibbs Free Energy 0.241361 Eh
Sum of electronic and zero-point Energies -617.637109 Eh
Sum of electronic and thermal Energies -617.621201 Eh
Sum of electronic and thermal Enthalpies -617.620257 Eh
Sum of electronic and thermal Free Energies -617.682717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2732 2.3940 -0.1260 2.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0068 -83.6722 -81.3036 -3.9759 -7.0920 -0.3516

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