GENERAL INFO

Title: 000015234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12606
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: -616.759732783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 4.0416 -0.0393 4.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4602 -87.2477 -80.0882 -0.0577 -3.1465 0.0777

JOB |

Energies

Energy Value Units
SCF Done: -616.759728323 Eh
Zero-point correction 0.261097 Eh
Thermal correction to Energy 0.277699 Eh
Thermal correction to Enthalpy 0.278643 Eh
Thermal correction to Gibbs Free Energy 0.216858 Eh
Sum of electronic and zero-point Energies -616.498631 Eh
Sum of electronic and thermal Energies -616.482030 Eh
Sum of electronic and thermal Enthalpies -616.481086 Eh
Sum of electronic and thermal Free Energies -616.542870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 4.0418 0.0029 4.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5046 -88.1633 -80.0431 -0.0130 -3.2205 0.0047

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