GENERAL INFO

Title: 000021899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14006
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: -578.665785845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0637 1.0857 1.0295 1.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7802 -85.0474 -71.7821 5.7896 4.5562 -2.4074

JOB |

Energies

Energy Value Units
SCF Done: -578.665748580 Eh
Zero-point correction 0.260097 Eh
Thermal correction to Energy 0.274423 Eh
Thermal correction to Enthalpy 0.275368 Eh
Thermal correction to Gibbs Free Energy 0.217429 Eh
Sum of electronic and zero-point Energies -578.405652 Eh
Sum of electronic and thermal Energies -578.391325 Eh
Sum of electronic and thermal Enthalpies -578.390381 Eh
Sum of electronic and thermal Free Energies -578.448319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0021 -0.9763 -1.1883 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2753 -84.5080 -72.7896 -4.4970 -5.1573 -4.4632

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