GENERAL INFO

Title: 000138849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 1
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: -625.842037606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 -1.7473 -0.4555 1.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0355 -103.7230 -93.3424 -2.5319 -0.5679 -0.8246

JOB |

Energies

Energy Value Units
SCF Done: -625.841930054 Eh
Zero-point correction 0.412277 Eh
Thermal correction to Energy 0.433199 Eh
Thermal correction to Enthalpy 0.434143 Eh
Thermal correction to Gibbs Free Energy 0.358928 Eh
Sum of electronic and zero-point Energies -625.429653 Eh
Sum of electronic and thermal Energies -625.408731 Eh
Sum of electronic and thermal Enthalpies -625.407787 Eh
Sum of electronic and thermal Free Energies -625.483003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -1.7026 0.6010 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0194 -103.5403 -93.5866 2.4710 -0.8062 1.7360

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