GENERAL INFO

Title: 000227619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O
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: -466.426797003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0034 -0.0722 1.5431 1.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5036 -68.3554 -72.3096 -1.3001 -2.5817 0.3288

JOB |

Energies

Energy Value Units
SCF Done: -466.426779351 Eh
Zero-point correction 0.256371 Eh
Thermal correction to Energy 0.269331 Eh
Thermal correction to Enthalpy 0.270275 Eh
Thermal correction to Gibbs Free Energy 0.217467 Eh
Sum of electronic and zero-point Energies -466.170408 Eh
Sum of electronic and thermal Energies -466.157448 Eh
Sum of electronic and thermal Enthalpies -466.156504 Eh
Sum of electronic and thermal Free Energies -466.209313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0274 0.2129 1.5140 1.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3600 -68.4300 -72.3488 -0.9215 2.4812 -0.5104

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