GENERAL INFO

Title: 000017259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11846
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: -502.329684634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9953 -1.5366 0.0410 1.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1532 -71.3040 -68.2916 -8.3977 0.1803 0.0908

JOB |

Energies

Energy Value Units
SCF Done: -502.329687106 Eh
Zero-point correction 0.232204 Eh
Thermal correction to Energy 0.245886 Eh
Thermal correction to Enthalpy 0.246830 Eh
Thermal correction to Gibbs Free Energy 0.190182 Eh
Sum of electronic and zero-point Energies -502.097483 Eh
Sum of electronic and thermal Energies -502.083801 Eh
Sum of electronic and thermal Enthalpies -502.082857 Eh
Sum of electronic and thermal Free Energies -502.139505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 -1.5369 0.0045 1.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4954 -71.3196 -68.2891 -8.6687 0.0043 0.0013

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