GENERAL INFO

Title: 000102684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.219228311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1500 3.0995 0.4810 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5250 -79.8832 -65.5825 0.2156 -1.0541 -2.2919

JOB |

Energies

Energy Value Units
SCF Done: -465.219284223 Eh
Zero-point correction 0.234302 Eh
Thermal correction to Energy 0.246467 Eh
Thermal correction to Enthalpy 0.247411 Eh
Thermal correction to Gibbs Free Energy 0.195854 Eh
Sum of electronic and zero-point Energies -464.984983 Eh
Sum of electronic and thermal Energies -464.972817 Eh
Sum of electronic and thermal Enthalpies -464.971873 Eh
Sum of electronic and thermal Free Energies -465.023430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2196 -3.0422 0.6482 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6176 -79.6098 -65.9020 -0.1403 1.1499 3.1674

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