GENERAL INFO

Title: 000002266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/316
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: -652.670417054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.9552 0.0468 2.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6116 -90.2178 -76.3688 -0.0203 -0.0877 0.2065

JOB |

Energies

Energy Value Units
SCF Done: -652.670421556 Eh
Zero-point correction 0.241348 Eh
Thermal correction to Energy 0.256033 Eh
Thermal correction to Enthalpy 0.256977 Eh
Thermal correction to Gibbs Free Energy 0.196583 Eh
Sum of electronic and zero-point Energies -652.429074 Eh
Sum of electronic and thermal Energies -652.414388 Eh
Sum of electronic and thermal Enthalpies -652.413444 Eh
Sum of electronic and thermal Free Energies -652.473839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.9556 0.0005 2.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6116 -90.3808 -76.3657 -0.0036 -0.0881 -0.0619

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