GENERAL INFO

Title: 000021587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -578.624564041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9220 1.1717 -3.6178 4.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0862 -73.8350 -73.3025 0.0662 -1.6666 0.1749

JOB |

Energies

Energy Value Units
SCF Done: -578.624572609 Eh
Zero-point correction 0.256473 Eh
Thermal correction to Energy 0.271673 Eh
Thermal correction to Enthalpy 0.272618 Eh
Thermal correction to Gibbs Free Energy 0.212114 Eh
Sum of electronic and zero-point Energies -578.368099 Eh
Sum of electronic and thermal Energies -578.352899 Eh
Sum of electronic and thermal Enthalpies -578.351955 Eh
Sum of electronic and thermal Free Energies -578.412458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8482 1.2727 3.6219 4.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1971 -73.9187 -73.2536 -0.7928 -1.6088 -0.2745

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