GENERAL INFO

Title: 000138997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71623
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: -502.303931675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8430 0.2966 1.7267 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7882 -67.8089 -63.4452 1.1881 2.3376 1.8428

JOB |

Energies

Energy Value Units
SCF Done: -502.303957338 Eh
Zero-point correction 0.234120 Eh
Thermal correction to Energy 0.246275 Eh
Thermal correction to Enthalpy 0.247219 Eh
Thermal correction to Gibbs Free Energy 0.197329 Eh
Sum of electronic and zero-point Energies -502.069838 Eh
Sum of electronic and thermal Energies -502.057682 Eh
Sum of electronic and thermal Enthalpies -502.056738 Eh
Sum of electronic and thermal Free Energies -502.106629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7688 -0.5107 -1.7109 1.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6566 -67.5185 -64.1483 -1.2278 -2.4865 2.1009

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