GENERAL INFO

Title: 000061493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44807
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: -578.684056538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4604 -1.2801 -0.1079 1.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3933 -68.4539 -79.0430 -0.5083 -0.6544 3.9255

JOB |

Energies

Energy Value Units
SCF Done: -578.684059113 Eh
Zero-point correction 0.259530 Eh
Thermal correction to Energy 0.274496 Eh
Thermal correction to Enthalpy 0.275440 Eh
Thermal correction to Gibbs Free Energy 0.215076 Eh
Sum of electronic and zero-point Energies -578.424530 Eh
Sum of electronic and thermal Energies -578.409563 Eh
Sum of electronic and thermal Enthalpies -578.408619 Eh
Sum of electronic and thermal Free Energies -578.468983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4380 -1.2898 0.0836 1.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3383 -68.3878 -79.0626 0.2628 -1.0623 -3.7775

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