GENERAL INFO

Title: 000122521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -731.147229993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1645 -1.1932 0.3386 1.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8548 -82.3998 -101.5019 -5.0581 -6.5537 -4.7255

JOB |

Energies

Energy Value Units
SCF Done: -731.147270433 Eh
Zero-point correction 0.295098 Eh
Thermal correction to Energy 0.313972 Eh
Thermal correction to Enthalpy 0.314916 Eh
Thermal correction to Gibbs Free Energy 0.246409 Eh
Sum of electronic and zero-point Energies -730.852172 Eh
Sum of electronic and thermal Energies -730.833298 Eh
Sum of electronic and thermal Enthalpies -730.832354 Eh
Sum of electronic and thermal Free Energies -730.900862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2471 1.1839 0.3187 1.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0989 -81.4419 -101.2395 -5.0099 7.5871 3.5686

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