GENERAL INFO

Title: 000246289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.264364626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9474 1.5879 -1.7195 3.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9432 -66.8196 -66.8934 5.5248 -5.0840 1.7184

JOB |

Energies

Energy Value Units
SCF Done: -465.264364112 Eh
Zero-point correction 0.239841 Eh
Thermal correction to Energy 0.249727 Eh
Thermal correction to Enthalpy 0.250671 Eh
Thermal correction to Gibbs Free Energy 0.204909 Eh
Sum of electronic and zero-point Energies -465.024523 Eh
Sum of electronic and thermal Energies -465.014637 Eh
Sum of electronic and thermal Enthalpies -465.013693 Eh
Sum of electronic and thermal Free Energies -465.059455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9391 1.5845 1.7366 3.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1860 -66.8105 -66.9115 -5.5827 -5.2064 -1.7268

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