GENERAL INFO

Title: 000276332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.708858624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6683 -90.6232 -90.0292 -3.5224 -0.8584 2.5136

JOB |

Energies

Energy Value Units
SCF Done: -617.708868300 Eh
Zero-point correction 0.271238 Eh
Thermal correction to Energy 0.287004 Eh
Thermal correction to Enthalpy 0.287948 Eh
Thermal correction to Gibbs Free Energy 0.229437 Eh
Sum of electronic and zero-point Energies -617.437630 Eh
Sum of electronic and thermal Energies -617.421864 Eh
Sum of electronic and thermal Enthalpies -617.420920 Eh
Sum of electronic and thermal Free Energies -617.479431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6985 -92.8444 -87.7793 -1.9425 3.0966 -0.6751

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