GENERAL INFO

Title: 000082229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52406
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: -465.255061360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2559 2.9506 1.2821 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7629 -74.2762 -67.7041 0.1901 0.4334 -3.4061

JOB |

Energies

Energy Value Units
SCF Done: -465.255032462 Eh
Zero-point correction 0.236141 Eh
Thermal correction to Energy 0.247369 Eh
Thermal correction to Enthalpy 0.248313 Eh
Thermal correction to Gibbs Free Energy 0.200522 Eh
Sum of electronic and zero-point Energies -465.018892 Eh
Sum of electronic and thermal Energies -465.007663 Eh
Sum of electronic and thermal Enthalpies -465.006719 Eh
Sum of electronic and thermal Free Energies -465.054511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 2.9120 1.3854 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7702 -74.0619 -67.9597 -0.2899 0.2688 -3.6704

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