GENERAL INFO

Title: 000096341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62642
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: -731.157824773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 1.4804 -0.0033 1.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6192 -86.4148 -96.8262 -0.0528 -16.5594 -0.0402

JOB |

Energies

Energy Value Units
SCF Done: -731.157721645 Eh
Zero-point correction 0.294446 Eh
Thermal correction to Energy 0.312198 Eh
Thermal correction to Enthalpy 0.313142 Eh
Thermal correction to Gibbs Free Energy 0.245580 Eh
Sum of electronic and zero-point Energies -730.863276 Eh
Sum of electronic and thermal Energies -730.845523 Eh
Sum of electronic and thermal Enthalpies -730.844579 Eh
Sum of electronic and thermal Free Energies -730.912142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.4804 -0.0001 1.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9831 -86.5089 -98.4640 0.0006 -16.4182 0.0013

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