GENERAL INFO

Title: 000129758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -773.749809077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8962 -1.7569 4.1377 5.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3639 -107.4261 -110.8232 -10.7212 17.4387 8.3867

JOB |

Energies

Energy Value Units
SCF Done: -773.749801408 Eh
Zero-point correction 0.378371 Eh
Thermal correction to Energy 0.398567 Eh
Thermal correction to Enthalpy 0.399511 Eh
Thermal correction to Gibbs Free Energy 0.326535 Eh
Sum of electronic and zero-point Energies -773.371430 Eh
Sum of electronic and thermal Energies -773.351234 Eh
Sum of electronic and thermal Enthalpies -773.350290 Eh
Sum of electronic and thermal Free Energies -773.423266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9247 1.6842 -4.1480 5.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3181 -107.8684 -110.8885 10.7139 -17.7696 8.8108

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