GENERAL INFO

Title: 000018686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.363966492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 -1.2267 1.2762 1.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2040 -69.3279 -70.6322 -1.0593 1.0913 3.7739

JOB |

Energies

Energy Value Units
SCF Done: -502.363917385 Eh
Zero-point correction 0.236069 Eh
Thermal correction to Energy 0.247992 Eh
Thermal correction to Enthalpy 0.248936 Eh
Thermal correction to Gibbs Free Energy 0.196506 Eh
Sum of electronic and zero-point Energies -502.127848 Eh
Sum of electronic and thermal Energies -502.115926 Eh
Sum of electronic and thermal Enthalpies -502.114982 Eh
Sum of electronic and thermal Free Energies -502.167411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2558 1.0846 -1.3965 1.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2027 -68.6557 -71.4188 0.8839 -0.9726 3.6250

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