GENERAL INFO

Title: 000021901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 3
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: -696.413167248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3514 -0.4763 -1.9725 2.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8167 -89.8558 -101.1238 -2.5567 -12.7184 -2.3198

JOB |

Energies

Energy Value Units
SCF Done: -696.413125661 Eh
Zero-point correction 0.343305 Eh
Thermal correction to Energy 0.361992 Eh
Thermal correction to Enthalpy 0.362936 Eh
Thermal correction to Gibbs Free Energy 0.294602 Eh
Sum of electronic and zero-point Energies -696.069821 Eh
Sum of electronic and thermal Energies -696.051133 Eh
Sum of electronic and thermal Enthalpies -696.050189 Eh
Sum of electronic and thermal Free Energies -696.118523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3748 -0.3892 1.9873 2.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5286 -89.8148 -101.3658 2.1047 -12.7282 2.2616

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