GENERAL INFO

Title: 000128760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67570
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: -616.748885622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3264 1.4644 -1.2198 3.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8789 -77.1374 -81.8881 -2.5582 -1.2650 -2.5946

JOB |

Energies

Energy Value Units
SCF Done: -616.748898636 Eh
Zero-point correction 0.263424 Eh
Thermal correction to Energy 0.279857 Eh
Thermal correction to Enthalpy 0.280801 Eh
Thermal correction to Gibbs Free Energy 0.217680 Eh
Sum of electronic and zero-point Energies -616.485475 Eh
Sum of electronic and thermal Energies -616.469041 Eh
Sum of electronic and thermal Enthalpies -616.468097 Eh
Sum of electronic and thermal Free Energies -616.531219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5499 -1.1585 -0.8682 3.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5002 -75.3099 -83.1898 -1.0194 1.1701 1.0015

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