GENERAL INFO

Title: 000069957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49511
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: -731.160763389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7739 -0.0852 -0.0970 0.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0904 -102.8491 -88.7976 15.5284 0.0107 0.0506

JOB |

Energies

Energy Value Units
SCF Done: -731.160762932 Eh
Zero-point correction 0.296624 Eh
Thermal correction to Energy 0.315371 Eh
Thermal correction to Enthalpy 0.316316 Eh
Thermal correction to Gibbs Free Energy 0.244300 Eh
Sum of electronic and zero-point Energies -730.864139 Eh
Sum of electronic and thermal Energies -730.845391 Eh
Sum of electronic and thermal Enthalpies -730.844447 Eh
Sum of electronic and thermal Free Energies -730.916463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7743 -0.0834 0.0949 0.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0566 -102.9162 -88.7952 -15.4793 -0.0066 -0.0078

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