GENERAL INFO

Title: 000033503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 2
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: -660.562536728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5433 1.1070 1.2045 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8997 -93.7548 -97.8491 -5.0540 -6.2916 -6.4109

JOB |

Energies

Energy Value Units
SCF Done: -660.562502593 Eh
Zero-point correction 0.365400 Eh
Thermal correction to Energy 0.385405 Eh
Thermal correction to Enthalpy 0.386350 Eh
Thermal correction to Gibbs Free Energy 0.312782 Eh
Sum of electronic and zero-point Energies -660.197103 Eh
Sum of electronic and thermal Energies -660.177097 Eh
Sum of electronic and thermal Enthalpies -660.176153 Eh
Sum of electronic and thermal Free Energies -660.249721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5333 -1.0541 -1.2553 1.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9069 -93.2914 -98.4656 4.9228 6.5813 -6.2844

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