GENERAL INFO

Title: 000082262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52404
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: -502.327043449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4173 -1.8359 0.8556 2.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0424 -71.7171 -67.1536 -0.1301 3.6074 3.9323

JOB |

Energies

Energy Value Units
SCF Done: -502.327043471 Eh
Zero-point correction 0.230810 Eh
Thermal correction to Energy 0.244537 Eh
Thermal correction to Enthalpy 0.245482 Eh
Thermal correction to Gibbs Free Energy 0.189356 Eh
Sum of electronic and zero-point Energies -502.096234 Eh
Sum of electronic and thermal Energies -502.082506 Eh
Sum of electronic and thermal Enthalpies -502.081562 Eh
Sum of electronic and thermal Free Energies -502.137687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3749 -2.0113 0.2995 2.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9006 -73.6381 -65.6503 -1.2574 3.3093 2.0709

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