GENERAL INFO

Title: 000074407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42233
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: -731.160028801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 -2.8888 0.0849 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8376 -97.4777 -92.8915 0.0755 3.4197 0.1811

JOB |

Energies

Energy Value Units
SCF Done: -731.160025872 Eh
Zero-point correction 0.296330 Eh
Thermal correction to Energy 0.315369 Eh
Thermal correction to Enthalpy 0.316313 Eh
Thermal correction to Gibbs Free Energy 0.243435 Eh
Sum of electronic and zero-point Energies -730.863696 Eh
Sum of electronic and thermal Energies -730.844657 Eh
Sum of electronic and thermal Enthalpies -730.843713 Eh
Sum of electronic and thermal Free Energies -730.916590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -2.8901 -0.0028 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9285 -97.8907 -92.7939 0.0146 3.7970 -0.0160

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