GENERAL INFO

Title: 000298870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.515968201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0854 0.4244 2.2524 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4725 -71.2579 -78.5191 1.4391 0.0990 -1.0854

JOB |

Energies

Energy Value Units
SCF Done: -577.516057266 Eh
Zero-point correction 0.240049 Eh
Thermal correction to Energy 0.252477 Eh
Thermal correction to Enthalpy 0.253421 Eh
Thermal correction to Gibbs Free Energy 0.201971 Eh
Sum of electronic and zero-point Energies -577.276008 Eh
Sum of electronic and thermal Energies -577.263581 Eh
Sum of electronic and thermal Enthalpies -577.262636 Eh
Sum of electronic and thermal Free Energies -577.314087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1224 -0.1445 -2.2695 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4003 -71.0566 -78.6419 -1.5150 -0.1973 -0.0264

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