GENERAL INFO

Title: 000243077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147991
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: -466.450758653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3742 -2.6307 -1.2196 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2852 -73.4431 -67.9919 -0.3224 -0.5992 -2.0050

JOB |

Energies

Energy Value Units
SCF Done: -466.450717234 Eh
Zero-point correction 0.258190 Eh
Thermal correction to Energy 0.270201 Eh
Thermal correction to Enthalpy 0.271145 Eh
Thermal correction to Gibbs Free Energy 0.217913 Eh
Sum of electronic and zero-point Energies -466.192528 Eh
Sum of electronic and thermal Energies -466.180516 Eh
Sum of electronic and thermal Enthalpies -466.179572 Eh
Sum of electronic and thermal Free Energies -466.232804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3303 2.4237 1.6013 2.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2098 -72.6662 -68.6913 -0.0798 0.4439 -2.6827

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