GENERAL INFO

Title: 000240151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152692
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: -621.281437203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3405 1.6267 0.1451 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7586 -86.2922 -91.4944 0.1420 -1.0689 0.5938

JOB |

Energies

Energy Value Units
SCF Done: -621.281455030 Eh
Zero-point correction 0.339451 Eh
Thermal correction to Energy 0.356531 Eh
Thermal correction to Enthalpy 0.357475 Eh
Thermal correction to Gibbs Free Energy 0.295307 Eh
Sum of electronic and zero-point Energies -620.942004 Eh
Sum of electronic and thermal Energies -620.924924 Eh
Sum of electronic and thermal Enthalpies -620.923980 Eh
Sum of electronic and thermal Free Energies -620.986148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3776 -1.5967 -0.1335 2.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7745 -86.1962 -91.5243 -0.1304 1.0364 0.5420

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