GENERAL INFO

Title: 000104323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -697.585854723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2082 -1.4771 0.0341 1.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1268 -96.2508 -93.9733 -0.0549 0.0775 0.0363

JOB |

Energies

Energy Value Units
SCF Done: -697.585855652 Eh
Zero-point correction 0.363108 Eh
Thermal correction to Energy 0.383903 Eh
Thermal correction to Enthalpy 0.384847 Eh
Thermal correction to Gibbs Free Energy 0.310350 Eh
Sum of electronic and zero-point Energies -697.222747 Eh
Sum of electronic and thermal Energies -697.201952 Eh
Sum of electronic and thermal Enthalpies -697.201008 Eh
Sum of electronic and thermal Free Energies -697.275506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2206 -1.4757 0.0070 1.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1172 -96.3474 -93.9726 0.0545 0.0784 -0.0014

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