GENERAL INFO

Title: 000251307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155130
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: -621.285616416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2907 0.5054 -0.3764 2.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0727 -90.3631 -87.1349 -2.1522 -2.2117 0.1226

JOB |

Energies

Energy Value Units
SCF Done: -621.285679880 Eh
Zero-point correction 0.338123 Eh
Thermal correction to Energy 0.355119 Eh
Thermal correction to Enthalpy 0.356063 Eh
Thermal correction to Gibbs Free Energy 0.296036 Eh
Sum of electronic and zero-point Energies -620.947556 Eh
Sum of electronic and thermal Energies -620.930561 Eh
Sum of electronic and thermal Enthalpies -620.929617 Eh
Sum of electronic and thermal Free Energies -620.989644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2141 0.7922 0.3416 2.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1682 -89.4841 -87.0153 2.9955 -1.8385 -0.8246

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