GENERAL INFO

Title: 000007016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 1
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: -543.764882784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7255 2.9637 -1.7572 3.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4218 -87.5990 -81.1733 -5.9593 3.9928 4.7342

JOB |

Energies

Energy Value Units
SCF Done: -543.764872130 Eh
Zero-point correction 0.296169 Eh
Thermal correction to Energy 0.308667 Eh
Thermal correction to Enthalpy 0.309612 Eh
Thermal correction to Gibbs Free Energy 0.257232 Eh
Sum of electronic and zero-point Energies -543.468703 Eh
Sum of electronic and thermal Energies -543.456205 Eh
Sum of electronic and thermal Enthalpies -543.455261 Eh
Sum of electronic and thermal Free Energies -543.507640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7406 -2.9473 1.7783 3.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5213 -87.7561 -81.1547 6.0450 -4.0928 4.7887

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