GENERAL INFO

Title: 000006544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 1
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: -426.001827687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 4.7187 -0.5616 4.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0687 -70.8003 -61.1358 6.4782 0.2049 0.7863

JOB |

Energies

Energy Value Units
SCF Done: -426.001760660 Eh
Zero-point correction 0.206272 Eh
Thermal correction to Energy 0.217017 Eh
Thermal correction to Enthalpy 0.217961 Eh
Thermal correction to Gibbs Free Energy 0.171020 Eh
Sum of electronic and zero-point Energies -425.795489 Eh
Sum of electronic and thermal Energies -425.784744 Eh
Sum of electronic and thermal Enthalpies -425.783800 Eh
Sum of electronic and thermal Free Energies -425.830741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5044 -4.8274 -0.5031 4.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6672 -72.8837 -61.1134 5.0972 -0.2779 -0.5065

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