GENERAL INFO

Title: 000015611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -691.898163501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0449 0.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5826 -95.7577 -82.0058 -12.7509 -0.0282 -0.1002

JOB |

Energies

Energy Value Units
SCF Done: -691.898163067 Eh
Zero-point correction 0.268177 Eh
Thermal correction to Energy 0.285937 Eh
Thermal correction to Enthalpy 0.286881 Eh
Thermal correction to Gibbs Free Energy 0.217631 Eh
Sum of electronic and zero-point Energies -691.629986 Eh
Sum of electronic and thermal Energies -691.612226 Eh
Sum of electronic and thermal Enthalpies -691.611282 Eh
Sum of electronic and thermal Free Energies -691.680532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0449 0.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5155 -95.8254 -82.0056 12.6633 0.0229 -0.0119

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