GENERAL INFO

Title: 000277458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.898227227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9255 0.5276 1.7713 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7931 -81.7470 -91.2985 1.5051 -7.6523 -2.7224

JOB |

Energies

Energy Value Units
SCF Done: -618.898191348 Eh
Zero-point correction 0.293710 Eh
Thermal correction to Energy 0.309888 Eh
Thermal correction to Enthalpy 0.310832 Eh
Thermal correction to Gibbs Free Energy 0.250147 Eh
Sum of electronic and zero-point Energies -618.604482 Eh
Sum of electronic and thermal Energies -618.588304 Eh
Sum of electronic and thermal Enthalpies -618.587359 Eh
Sum of electronic and thermal Free Energies -618.648044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9314 0.5317 1.7667 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0023 -82.3604 -91.5072 1.0070 -7.7649 -2.2777

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