GENERAL INFO

Title: 000183057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113578
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: -731.101170377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6928 2.0677 0.2345 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7854 -93.4834 -91.8430 7.1829 -4.0536 13.1631

JOB |

Energies

Energy Value Units
SCF Done: -731.101224386 Eh
Zero-point correction 0.293478 Eh
Thermal correction to Energy 0.312311 Eh
Thermal correction to Enthalpy 0.313255 Eh
Thermal correction to Gibbs Free Energy 0.247596 Eh
Sum of electronic and zero-point Energies -730.807746 Eh
Sum of electronic and thermal Energies -730.788913 Eh
Sum of electronic and thermal Enthalpies -730.787969 Eh
Sum of electronic and thermal Free Energies -730.853628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4547 -1.0629 0.2028 2.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2467 -83.2247 -96.5005 -6.0279 9.8936 9.8765

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