GENERAL INFO

Title: 000249511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.288340176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2089 0.3311 -0.0667 0.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9461 -87.8438 -89.1801 5.8125 -5.5025 3.0189

JOB |

Energies

Energy Value Units
SCF Done: -621.288295337 Eh
Zero-point correction 0.340940 Eh
Thermal correction to Energy 0.357872 Eh
Thermal correction to Enthalpy 0.358816 Eh
Thermal correction to Gibbs Free Energy 0.295248 Eh
Sum of electronic and zero-point Energies -620.947356 Eh
Sum of electronic and thermal Energies -620.930423 Eh
Sum of electronic and thermal Enthalpies -620.929479 Eh
Sum of electronic and thermal Free Energies -620.993048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2095 0.3328 -0.0552 0.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9139 -88.0479 -89.0150 5.9803 -5.3306 3.0792

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