GENERAL INFO

Title: 000299482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.693580723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 1.5033 -1.8255 2.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4325 -74.6445 -75.8969 0.5744 2.6002 0.4508

JOB |

Energies

Energy Value Units
SCF Done: -578.693525057 Eh
Zero-point correction 0.257565 Eh
Thermal correction to Energy 0.272483 Eh
Thermal correction to Enthalpy 0.273427 Eh
Thermal correction to Gibbs Free Energy 0.217456 Eh
Sum of electronic and zero-point Energies -578.435960 Eh
Sum of electronic and thermal Energies -578.421043 Eh
Sum of electronic and thermal Enthalpies -578.420098 Eh
Sum of electronic and thermal Free Energies -578.476069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4834 -1.6490 -1.7297 2.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2413 -74.7829 -76.1913 0.3350 -2.6581 -0.6856

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