GENERAL INFO

Title: 000112535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -651.338829272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7834 1.6803 2.3473 4.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7616 -67.9475 -82.1260 0.4333 10.5820 2.5548

JOB |

Energies

Energy Value Units
SCF Done: -651.338800882 Eh
Zero-point correction 0.217936 Eh
Thermal correction to Energy 0.232534 Eh
Thermal correction to Enthalpy 0.233478 Eh
Thermal correction to Gibbs Free Energy 0.173547 Eh
Sum of electronic and zero-point Energies -651.120864 Eh
Sum of electronic and thermal Energies -651.106267 Eh
Sum of electronic and thermal Enthalpies -651.105323 Eh
Sum of electronic and thermal Free Energies -651.165254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0876 1.3474 -2.1742 4.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1706 -68.4375 -83.4195 -2.5531 10.8516 -0.8603

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