GENERAL INFO

Title: 000169388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102831
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: -652.613401543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3924 3.0638 -0.0038 4.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8243 -73.5962 -78.0728 1.0256 0.0147 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -652.613415771 Eh
Zero-point correction 0.239582 Eh
Thermal correction to Energy 0.255894 Eh
Thermal correction to Enthalpy 0.256838 Eh
Thermal correction to Gibbs Free Energy 0.193392 Eh
Sum of electronic and zero-point Energies -652.373834 Eh
Sum of electronic and thermal Energies -652.357522 Eh
Sum of electronic and thermal Enthalpies -652.356578 Eh
Sum of electronic and thermal Free Energies -652.420024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3101 3.1526 0.0046 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8634 -73.7466 -78.0730 -0.8341 0.0054 0.0008

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