GENERAL INFO

Title: 000109237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85453
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: -617.929938484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0897 -1.6625 1.4992 2.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9587 -82.7709 -84.2592 6.1319 -1.5313 1.0732

JOB |

Energies

Energy Value Units
SCF Done: -617.929933610 Eh
Zero-point correction 0.287085 Eh
Thermal correction to Energy 0.303725 Eh
Thermal correction to Enthalpy 0.304669 Eh
Thermal correction to Gibbs Free Energy 0.238950 Eh
Sum of electronic and zero-point Energies -617.642849 Eh
Sum of electronic and thermal Energies -617.626209 Eh
Sum of electronic and thermal Enthalpies -617.625264 Eh
Sum of electronic and thermal Free Energies -617.690984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0723 -0.7789 -2.1079 2.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0735 -82.2433 -84.8900 -4.7962 -4.4268 -0.0301

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