GENERAL INFO

Title: 000226593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.199105407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0161 1.3581 -2.1605 3.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6571 -62.9109 -65.1988 3.2497 -2.6634 3.8101

JOB |

Energies

Energy Value Units
SCF Done: -427.199067816 Eh
Zero-point correction 0.231660 Eh
Thermal correction to Energy 0.242313 Eh
Thermal correction to Enthalpy 0.243257 Eh
Thermal correction to Gibbs Free Energy 0.195629 Eh
Sum of electronic and zero-point Energies -426.967408 Eh
Sum of electronic and thermal Energies -426.956755 Eh
Sum of electronic and thermal Enthalpies -426.955810 Eh
Sum of electronic and thermal Free Energies -427.003439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9413 1.3774 -2.2160 3.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4007 -63.0374 -65.4490 3.1849 -2.5819 3.9694

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