GENERAL INFO

Title: 000162363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 1
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: -543.745396792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0343 0.2625 3.5887 3.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1879 -77.9345 -87.3848 2.6158 -9.8339 -0.5131

JOB |

Energies

Energy Value Units
SCF Done: -543.745332909 Eh
Zero-point correction 0.290984 Eh
Thermal correction to Energy 0.305029 Eh
Thermal correction to Enthalpy 0.305974 Eh
Thermal correction to Gibbs Free Energy 0.248940 Eh
Sum of electronic and zero-point Energies -543.454349 Eh
Sum of electronic and thermal Energies -543.440304 Eh
Sum of electronic and thermal Enthalpies -543.439359 Eh
Sum of electronic and thermal Free Energies -543.496393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9137 0.6864 -3.5652 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6955 -78.1645 -88.0928 -1.4332 -10.4410 1.2623

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