GENERAL INFO

Title: 000089264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58171
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: -425.998028480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9617 3.4664 0.9970 3.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5859 -65.9156 -61.0181 -2.9367 0.3790 -0.9718

JOB |

Energies

Energy Value Units
SCF Done: -425.998039896 Eh
Zero-point correction 0.206790 Eh
Thermal correction to Energy 0.217645 Eh
Thermal correction to Enthalpy 0.218589 Eh
Thermal correction to Gibbs Free Energy 0.171153 Eh
Sum of electronic and zero-point Energies -425.791250 Eh
Sum of electronic and thermal Energies -425.780395 Eh
Sum of electronic and thermal Enthalpies -425.779451 Eh
Sum of electronic and thermal Free Energies -425.826887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8660 -3.4923 -0.9946 3.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4995 -66.0694 -60.9478 2.8919 -0.3741 -0.8111

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