GENERAL INFO

Title: 000102835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81740
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: -465.238927139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4902 2.9876 -0.0608 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0809 -73.8590 -66.7776 7.5817 1.9629 -0.1600

JOB |

Energies

Energy Value Units
SCF Done: -465.238924048 Eh
Zero-point correction 0.234330 Eh
Thermal correction to Energy 0.246737 Eh
Thermal correction to Enthalpy 0.247682 Eh
Thermal correction to Gibbs Free Energy 0.194464 Eh
Sum of electronic and zero-point Energies -465.004594 Eh
Sum of electronic and thermal Energies -464.992187 Eh
Sum of electronic and thermal Enthalpies -464.991242 Eh
Sum of electronic and thermal Free Energies -465.044460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2814 -2.9865 -0.4138 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0771 -74.9929 -66.8929 7.0998 -1.0580 -0.8063

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