GENERAL INFO

Title: 000016300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10844
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: -731.160710810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 3.3336 0.0163 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1717 -102.2038 -88.5662 -0.0041 -1.7842 -0.0726

JOB |

Energies

Energy Value Units
SCF Done: -731.160712632 Eh
Zero-point correction 0.296272 Eh
Thermal correction to Energy 0.315196 Eh
Thermal correction to Enthalpy 0.316140 Eh
Thermal correction to Gibbs Free Energy 0.244587 Eh
Sum of electronic and zero-point Energies -730.864441 Eh
Sum of electronic and thermal Energies -730.845517 Eh
Sum of electronic and thermal Enthalpies -730.844572 Eh
Sum of electronic and thermal Free Energies -730.916125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.3337 0.0002 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1922 -102.4089 -88.5453 0.0003 1.9245 -0.0086

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