GENERAL INFO

Title: 000097995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62237
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: -427.185494051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3386 -1.4004 0.6585 2.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7184 -62.5304 -60.4604 -5.1502 3.2634 -0.3351

JOB |

Energies

Energy Value Units
SCF Done: -427.185493900 Eh
Zero-point correction 0.233010 Eh
Thermal correction to Energy 0.242799 Eh
Thermal correction to Enthalpy 0.243743 Eh
Thermal correction to Gibbs Free Energy 0.198466 Eh
Sum of electronic and zero-point Energies -426.952484 Eh
Sum of electronic and thermal Energies -426.942695 Eh
Sum of electronic and thermal Enthalpies -426.941751 Eh
Sum of electronic and thermal Free Energies -426.987028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3214 1.4275 0.6345 2.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4785 -62.7270 -60.4797 -5.2610 -3.1548 0.3120

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