GENERAL INFO

Title: 000015261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12583
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: -502.263534161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9871 0.9949 -2.5612 3.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9389 -64.9216 -68.9036 4.8056 -4.5273 2.1810

JOB |

Energies

Energy Value Units
SCF Done: -502.263581746 Eh
Zero-point correction 0.230297 Eh
Thermal correction to Energy 0.244725 Eh
Thermal correction to Enthalpy 0.245669 Eh
Thermal correction to Gibbs Free Energy 0.187902 Eh
Sum of electronic and zero-point Energies -502.033285 Eh
Sum of electronic and thermal Energies -502.018857 Eh
Sum of electronic and thermal Enthalpies -502.017913 Eh
Sum of electronic and thermal Free Energies -502.075680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9530 -1.0007 -2.5848 3.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1735 -64.5340 -68.9716 4.7473 4.7504 -1.9375

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