GENERAL INFO

Title: 000097854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62373
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: -425.979083288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9879 0.6607 2.0233 2.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4441 -56.5942 -62.1781 -1.5363 6.2862 1.4903

JOB |

Energies

Energy Value Units
SCF Done: -425.979023870 Eh
Zero-point correction 0.206353 Eh
Thermal correction to Energy 0.217115 Eh
Thermal correction to Enthalpy 0.218059 Eh
Thermal correction to Gibbs Free Energy 0.170176 Eh
Sum of electronic and zero-point Energies -425.772670 Eh
Sum of electronic and thermal Energies -425.761909 Eh
Sum of electronic and thermal Enthalpies -425.760964 Eh
Sum of electronic and thermal Free Energies -425.808848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0201 -0.2985 2.0772 2.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4009 -57.4812 -62.5033 -3.3934 -6.1237 -2.6464

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