GENERAL INFO

Title: 000240144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.527651952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3820 -0.6834 1.5834 2.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7990 -97.2995 -96.5960 -2.1611 2.9063 -0.8607

JOB |

Energies

Energy Value Units
SCF Done: -660.527653164 Eh
Zero-point correction 0.367774 Eh
Thermal correction to Energy 0.385396 Eh
Thermal correction to Enthalpy 0.386340 Eh
Thermal correction to Gibbs Free Energy 0.321082 Eh
Sum of electronic and zero-point Energies -660.159879 Eh
Sum of electronic and thermal Energies -660.142258 Eh
Sum of electronic and thermal Enthalpies -660.141313 Eh
Sum of electronic and thermal Free Energies -660.206571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3588 -0.9500 -1.4616 2.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8114 -97.3971 -96.3106 -1.5632 -3.4467 0.8280

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