GENERAL INFO

Title: 000109116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -616.737118695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6987 -0.1968 -0.0322 0.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4691 -82.8668 -79.7731 -2.7313 -0.7664 -3.6652

JOB |

Energies

Energy Value Units
SCF Done: -616.737135276 Eh
Zero-point correction 0.269169 Eh
Thermal correction to Energy 0.283048 Eh
Thermal correction to Enthalpy 0.283992 Eh
Thermal correction to Gibbs Free Energy 0.228218 Eh
Sum of electronic and zero-point Energies -616.467967 Eh
Sum of electronic and thermal Energies -616.454087 Eh
Sum of electronic and thermal Enthalpies -616.453143 Eh
Sum of electronic and thermal Free Energies -616.508917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7000 0.1922 -0.0329 0.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4871 -82.9909 -79.6224 -2.8512 0.6234 3.6053

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