GENERAL INFO

Title: 000025047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17781
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: -731.156521362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 0.0403 -2.7840 3.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6583 -86.6484 -96.7244 -3.2530 -3.0350 4.8199

JOB |

Energies

Energy Value Units
SCF Done: -731.156521164 Eh
Zero-point correction 0.295311 Eh
Thermal correction to Energy 0.313443 Eh
Thermal correction to Enthalpy 0.314387 Eh
Thermal correction to Gibbs Free Energy 0.246969 Eh
Sum of electronic and zero-point Energies -730.861210 Eh
Sum of electronic and thermal Energies -730.843078 Eh
Sum of electronic and thermal Enthalpies -730.842134 Eh
Sum of electronic and thermal Free Energies -730.909552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4566 -0.7507 2.5134 3.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2842 -84.0836 -98.5435 3.7500 -3.8091 -1.9758

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