GENERAL INFO

Title: 000228015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O
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: -624.647071468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2108 -0.8560 -3.0410 3.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9269 -97.2652 -104.2899 2.4284 6.1142 -3.8799

JOB |

Energies

Energy Value Units
SCF Done: -624.646979923 Eh
Zero-point correction 0.389017 Eh
Thermal correction to Energy 0.408356 Eh
Thermal correction to Enthalpy 0.409300 Eh
Thermal correction to Gibbs Free Energy 0.338563 Eh
Sum of electronic and zero-point Energies -624.257963 Eh
Sum of electronic and thermal Energies -624.238624 Eh
Sum of electronic and thermal Enthalpies -624.237680 Eh
Sum of electronic and thermal Free Energies -624.308417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2796 0.5181 -3.1107 3.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6026 -96.6712 -105.1829 1.6379 -6.2342 3.4764

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