GENERAL INFO

Title: 000108355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86050
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: -465.198869374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3134 0.7207 1.6359 2.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8107 -69.3511 -71.2927 1.6018 2.8837 -4.5519

JOB |

Energies

Energy Value Units
SCF Done: -465.198865522 Eh
Zero-point correction 0.230456 Eh
Thermal correction to Energy 0.244364 Eh
Thermal correction to Enthalpy 0.245309 Eh
Thermal correction to Gibbs Free Energy 0.188671 Eh
Sum of electronic and zero-point Energies -464.968410 Eh
Sum of electronic and thermal Energies -464.954501 Eh
Sum of electronic and thermal Enthalpies -464.953557 Eh
Sum of electronic and thermal Free Energies -465.010194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9813 -1.5964 -1.1877 2.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1412 -73.5036 -65.0020 -4.5636 -3.2791 -1.2364

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