GENERAL INFO

Title: 000232512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139082
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: -621.308222345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5187 -0.3856 -1.4279 1.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7351 -88.3195 -94.4321 -0.9068 0.2127 -1.4976

JOB |

Energies

Energy Value Units
SCF Done: -621.308177452 Eh
Zero-point correction 0.338314 Eh
Thermal correction to Energy 0.356843 Eh
Thermal correction to Enthalpy 0.357787 Eh
Thermal correction to Gibbs Free Energy 0.289070 Eh
Sum of electronic and zero-point Energies -620.969864 Eh
Sum of electronic and thermal Energies -620.951335 Eh
Sum of electronic and thermal Enthalpies -620.950390 Eh
Sum of electronic and thermal Free Energies -621.019108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5104 0.4204 1.4207 1.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9093 -88.6258 -94.2629 -1.2536 0.3538 -2.1991

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