GENERAL INFO

Title: 000198398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119402
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: -616.719420570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1962 -0.2495 0.2647 4.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3093 -81.7488 -81.5088 -0.9800 0.2948 -0.0623

JOB |

Energies

Energy Value Units
SCF Done: -616.719401793 Eh
Zero-point correction 0.266832 Eh
Thermal correction to Energy 0.279868 Eh
Thermal correction to Enthalpy 0.280812 Eh
Thermal correction to Gibbs Free Energy 0.228290 Eh
Sum of electronic and zero-point Energies -616.452570 Eh
Sum of electronic and thermal Energies -616.439534 Eh
Sum of electronic and thermal Enthalpies -616.438590 Eh
Sum of electronic and thermal Free Energies -616.491112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1932 0.2946 0.2650 4.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3040 -81.7109 -81.5268 -1.1825 -0.1657 0.0737

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