GENERAL INFO

Title: 000220120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O
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: -625.833468764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4487 0.2665 0.9566 1.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3841 -94.0118 -98.9338 -5.9080 -1.7081 3.6550

JOB |

Energies

Energy Value Units
SCF Done: -625.833461890 Eh
Zero-point correction 0.412414 Eh
Thermal correction to Energy 0.433316 Eh
Thermal correction to Enthalpy 0.434260 Eh
Thermal correction to Gibbs Free Energy 0.359815 Eh
Sum of electronic and zero-point Energies -625.421048 Eh
Sum of electronic and thermal Energies -625.400146 Eh
Sum of electronic and thermal Enthalpies -625.399201 Eh
Sum of electronic and thermal Free Energies -625.473647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4521 0.3048 0.9397 1.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4979 -93.6960 -99.1196 -5.9732 -1.5141 3.5426

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