GENERAL INFO

Title: 000069346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42335
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: -616.756594352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6245 -4.2731 -0.0408 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7964 -89.2533 -77.2200 5.1991 0.1179 -0.1893

JOB |

Energies

Energy Value Units
SCF Done: -616.756594945 Eh
Zero-point correction 0.263651 Eh
Thermal correction to Energy 0.280049 Eh
Thermal correction to Enthalpy 0.280993 Eh
Thermal correction to Gibbs Free Energy 0.214609 Eh
Sum of electronic and zero-point Energies -616.492944 Eh
Sum of electronic and thermal Energies -616.476546 Eh
Sum of electronic and thermal Enthalpies -616.475602 Eh
Sum of electronic and thermal Free Energies -616.541986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6183 -4.2742 0.0111 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8907 -89.4816 -77.2171 5.5702 0.0592 -0.0071

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