GENERAL INFO

Title: 000089813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57807
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: -731.125477430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4858 -0.4010 3.6323 3.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1414 -90.4597 -93.7480 -11.8127 9.8668 -1.0059

JOB |

Energies

Energy Value Units
SCF Done: -731.125484540 Eh
Zero-point correction 0.300456 Eh
Thermal correction to Energy 0.317013 Eh
Thermal correction to Enthalpy 0.317958 Eh
Thermal correction to Gibbs Free Energy 0.253086 Eh
Sum of electronic and zero-point Energies -730.825029 Eh
Sum of electronic and thermal Energies -730.808471 Eh
Sum of electronic and thermal Enthalpies -730.807527 Eh
Sum of electronic and thermal Free Energies -730.872399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5539 -0.3933 -3.6234 3.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2216 -90.6680 -93.2996 11.7567 9.5628 1.2192

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