GENERAL INFO

Title: 000256799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O
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: -661.501196099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6593 -0.2643 0.1398 1.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5327 -100.9661 -97.4827 -2.7171 -1.3126 0.8348

JOB |

Energies

Energy Value Units
SCF Done: -661.501235766 Eh
Zero-point correction 0.378256 Eh
Thermal correction to Energy 0.394448 Eh
Thermal correction to Enthalpy 0.395392 Eh
Thermal correction to Gibbs Free Energy 0.337848 Eh
Sum of electronic and zero-point Energies -661.122979 Eh
Sum of electronic and thermal Energies -661.106788 Eh
Sum of electronic and thermal Enthalpies -661.105843 Eh
Sum of electronic and thermal Free Energies -661.163388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6511 -0.2941 -0.1765 1.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5511 -101.1049 -97.3313 2.6721 -1.1592 -0.7185

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