GENERAL INFO

Title: 000292625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O
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: -663.901194569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0264 -2.8785 0.1665 2.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2287 -108.7465 -100.8938 -3.4843 0.7097 0.2973

JOB |

Energies

Energy Value Units
SCF Done: -663.901200214 Eh
Zero-point correction 0.417581 Eh
Thermal correction to Energy 0.439277 Eh
Thermal correction to Enthalpy 0.440221 Eh
Thermal correction to Gibbs Free Energy 0.363415 Eh
Sum of electronic and zero-point Energies -663.483619 Eh
Sum of electronic and thermal Energies -663.461924 Eh
Sum of electronic and thermal Enthalpies -663.460979 Eh
Sum of electronic and thermal Free Energies -663.537785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0253 -2.8810 0.1163 2.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2275 -108.7660 -100.8846 -3.5495 0.6507 0.1483

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