GENERAL INFO

Title: 000089464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58046
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: -691.912207679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8789 0.1215 1.5311 1.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2490 -94.9436 -82.1247 -2.7688 5.8132 7.2268

JOB |

Energies

Energy Value Units
SCF Done: -691.912224239 Eh
Zero-point correction 0.267854 Eh
Thermal correction to Energy 0.285400 Eh
Thermal correction to Enthalpy 0.286344 Eh
Thermal correction to Gibbs Free Energy 0.219349 Eh
Sum of electronic and zero-point Energies -691.644370 Eh
Sum of electronic and thermal Energies -691.626824 Eh
Sum of electronic and thermal Enthalpies -691.625880 Eh
Sum of electronic and thermal Free Energies -691.692875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8947 0.2679 -1.5037 1.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6626 -94.6497 -83.2482 0.2915 4.8499 -8.2549

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