GENERAL INFO

Title: 000221670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132663
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: -621.289996567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4919 -0.0266 0.1676 2.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4112 -90.1639 -86.8635 -0.1533 -1.3862 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -621.289999499 Eh
Zero-point correction 0.339922 Eh
Thermal correction to Energy 0.356989 Eh
Thermal correction to Enthalpy 0.357933 Eh
Thermal correction to Gibbs Free Energy 0.294229 Eh
Sum of electronic and zero-point Energies -620.950078 Eh
Sum of electronic and thermal Energies -620.933010 Eh
Sum of electronic and thermal Enthalpies -620.932066 Eh
Sum of electronic and thermal Free Energies -620.995770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4915 0.0234 0.1750 2.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1720 -90.1644 -86.8560 -0.1499 1.2430 -0.0121

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