GENERAL INFO

Title: 000189715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116877
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: -616.749369331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2067 -1.5690 1.6463 3.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5431 -83.9983 -80.1070 1.6067 -2.6512 -2.4401

JOB |

Energies

Energy Value Units
SCF Done: -616.749392794 Eh
Zero-point correction 0.266046 Eh
Thermal correction to Energy 0.280101 Eh
Thermal correction to Enthalpy 0.281045 Eh
Thermal correction to Gibbs Free Energy 0.227019 Eh
Sum of electronic and zero-point Energies -616.483347 Eh
Sum of electronic and thermal Energies -616.469292 Eh
Sum of electronic and thermal Enthalpies -616.468348 Eh
Sum of electronic and thermal Free Energies -616.522374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2015 -1.7364 1.4762 3.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4084 -83.8685 -80.3284 1.7235 -2.4854 -2.6502

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