GENERAL INFO

Title: 000008610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.653274291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3264 -0.2100 -2.5764 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5303 -78.0447 -80.3647 -3.0959 4.5044 -1.8490

JOB |

Energies

Energy Value Units
SCF Done: -652.653208531 Eh
Zero-point correction 0.240172 Eh
Thermal correction to Energy 0.256305 Eh
Thermal correction to Enthalpy 0.257249 Eh
Thermal correction to Gibbs Free Energy 0.193565 Eh
Sum of electronic and zero-point Energies -652.413037 Eh
Sum of electronic and thermal Energies -652.396903 Eh
Sum of electronic and thermal Enthalpies -652.395959 Eh
Sum of electronic and thermal Free Energies -652.459643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4402 -2.0286 -1.5006 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3315 -76.8842 -81.2486 -5.0943 -1.0015 -1.6863

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