GENERAL INFO

Title: 000251230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155202
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: -625.836378296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4785 -1.0644 -1.2935 1.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4034 -95.3604 -101.4255 -0.4570 -0.0671 -2.0589

JOB |

Energies

Energy Value Units
SCF Done: -625.836369867 Eh
Zero-point correction 0.412321 Eh
Thermal correction to Energy 0.432812 Eh
Thermal correction to Enthalpy 0.433756 Eh
Thermal correction to Gibbs Free Energy 0.363089 Eh
Sum of electronic and zero-point Energies -625.424049 Eh
Sum of electronic and thermal Energies -625.403558 Eh
Sum of electronic and thermal Enthalpies -625.402614 Eh
Sum of electronic and thermal Free Energies -625.473281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5059 -1.0740 1.2750 1.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4267 -95.4070 -101.3221 0.3705 -0.1104 2.1388

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