GENERAL INFO

Title: 000079488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.202656302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5643 0.0057 1.2467 3.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2222 -60.8275 -61.5944 0.0292 4.6183 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -427.202647607 Eh
Zero-point correction 0.230542 Eh
Thermal correction to Energy 0.241569 Eh
Thermal correction to Enthalpy 0.242513 Eh
Thermal correction to Gibbs Free Energy 0.193700 Eh
Sum of electronic and zero-point Energies -426.972106 Eh
Sum of electronic and thermal Energies -426.961079 Eh
Sum of electronic and thermal Enthalpies -426.960135 Eh
Sum of electronic and thermal Free Energies -427.008947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5792 0.0004 1.2033 3.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9893 -60.8275 -61.4720 0.0017 4.4942 -0.0001

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