GENERAL INFO

Title: 000102642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81897
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: -616.758565779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 0.0382 3.4919 3.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7150 -80.9460 -84.3720 0.8606 -0.2069 -0.0199

JOB |

Energies

Energy Value Units
SCF Done: -616.758563608 Eh
Zero-point correction 0.262841 Eh
Thermal correction to Energy 0.279399 Eh
Thermal correction to Enthalpy 0.280343 Eh
Thermal correction to Gibbs Free Energy 0.216690 Eh
Sum of electronic and zero-point Energies -616.495723 Eh
Sum of electronic and thermal Energies -616.479165 Eh
Sum of electronic and thermal Enthalpies -616.478220 Eh
Sum of electronic and thermal Free Energies -616.541873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 0.0011 -3.4925 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9179 -80.7389 -85.3663 -1.9048 -0.0009 0.0022

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