GENERAL INFO

Title: 000011196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7403
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: -425.949604833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5382 2.8145 -1.1920 4.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9696 -60.9105 -57.8414 -9.9478 3.8469 1.6691

JOB |

Energies

Energy Value Units
SCF Done: -425.949615509 Eh
Zero-point correction 0.203859 Eh
Thermal correction to Energy 0.216120 Eh
Thermal correction to Enthalpy 0.217064 Eh
Thermal correction to Gibbs Free Energy 0.163075 Eh
Sum of electronic and zero-point Energies -425.745756 Eh
Sum of electronic and thermal Energies -425.733496 Eh
Sum of electronic and thermal Enthalpies -425.732551 Eh
Sum of electronic and thermal Free Energies -425.786540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0803 3.3438 1.0941 4.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5119 -64.5348 -57.5596 12.4900 2.8202 -1.7489

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