GENERAL INFO

Title: 000110974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88727
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: -578.690418892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5627 3.4465 -1.0628 3.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9828 -77.5783 -74.9948 10.5420 -1.4808 4.0177

JOB |

Energies

Energy Value Units
SCF Done: -578.690378551 Eh
Zero-point correction 0.259604 Eh
Thermal correction to Energy 0.274697 Eh
Thermal correction to Enthalpy 0.275641 Eh
Thermal correction to Gibbs Free Energy 0.215633 Eh
Sum of electronic and zero-point Energies -578.430774 Eh
Sum of electronic and thermal Energies -578.415682 Eh
Sum of electronic and thermal Enthalpies -578.414737 Eh
Sum of electronic and thermal Free Energies -578.474745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 3.4192 1.1818 3.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5849 -77.7547 -75.3852 -10.4916 -1.7941 -4.3518

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