GENERAL INFO

Title: 000108231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -736.849925894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6916 -0.4415 -0.4497 0.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4065 -99.6908 -96.2335 -0.1655 -4.6784 -0.5791

JOB |

Energies

Energy Value Units
SCF Done: -736.849900186 Eh
Zero-point correction 0.391714 Eh
Thermal correction to Energy 0.413508 Eh
Thermal correction to Enthalpy 0.414453 Eh
Thermal correction to Gibbs Free Energy 0.337557 Eh
Sum of electronic and zero-point Energies -736.458186 Eh
Sum of electronic and thermal Energies -736.436392 Eh
Sum of electronic and thermal Enthalpies -736.435448 Eh
Sum of electronic and thermal Free Energies -736.512343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7621 0.2195 -0.4970 0.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0566 -98.9190 -97.3882 1.2673 4.4192 1.8966

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