GENERAL INFO

Title: 000221550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O3
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: -579.830038675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1611 1.7453 0.7572 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9999 -72.5694 -75.6017 2.1930 3.7419 -3.4866

JOB |

Energies

Energy Value Units
SCF Done: -579.829965499 Eh
Zero-point correction 0.279816 Eh
Thermal correction to Energy 0.296321 Eh
Thermal correction to Enthalpy 0.297266 Eh
Thermal correction to Gibbs Free Energy 0.233926 Eh
Sum of electronic and zero-point Energies -579.550149 Eh
Sum of electronic and thermal Energies -579.533644 Eh
Sum of electronic and thermal Enthalpies -579.532700 Eh
Sum of electronic and thermal Free Energies -579.596039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 1.9038 -0.1250 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3586 -75.2174 -73.4510 -2.8701 2.2497 4.1195

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