GENERAL INFO

Title: 000220545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4
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: -652.655133146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3101 -1.8109 -0.8621 2.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7740 -77.9429 -77.9962 3.1452 -5.7209 -2.9707

JOB |

Energies

Energy Value Units
SCF Done: -652.655142050 Eh
Zero-point correction 0.240217 Eh
Thermal correction to Energy 0.255904 Eh
Thermal correction to Enthalpy 0.256849 Eh
Thermal correction to Gibbs Free Energy 0.195592 Eh
Sum of electronic and zero-point Energies -652.414925 Eh
Sum of electronic and thermal Energies -652.399238 Eh
Sum of electronic and thermal Enthalpies -652.398293 Eh
Sum of electronic and thermal Free Energies -652.459550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4399 -1.6505 0.9696 2.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5896 -77.8179 -78.5223 -3.3541 -5.9602 2.6451

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