GENERAL INFO

Title: 000121767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92277
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: -502.369387355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5689 0.0794 -1.4264 2.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3347 -64.4715 -69.2182 -2.3767 -6.8347 1.3073

JOB |

Energies

Energy Value Units
SCF Done: -502.369376485 Eh
Zero-point correction 0.234819 Eh
Thermal correction to Energy 0.246765 Eh
Thermal correction to Enthalpy 0.247709 Eh
Thermal correction to Gibbs Free Energy 0.197267 Eh
Sum of electronic and zero-point Energies -502.134557 Eh
Sum of electronic and thermal Energies -502.122611 Eh
Sum of electronic and thermal Enthalpies -502.121667 Eh
Sum of electronic and thermal Free Energies -502.172110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5101 -0.3728 -1.4429 2.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5587 -64.5168 -69.8857 -4.3168 -5.8823 -0.4988

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