GENERAL INFO

Title: 000109223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.866169758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7802 0.7707 -1.2856 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0610 -80.1491 -81.8803 -7.3547 8.0687 0.7377

JOB |

Energies

Energy Value Units
SCF Done: -580.866199923 Eh
Zero-point correction 0.290562 Eh
Thermal correction to Energy 0.305467 Eh
Thermal correction to Enthalpy 0.306411 Eh
Thermal correction to Gibbs Free Energy 0.247923 Eh
Sum of electronic and zero-point Energies -580.575638 Eh
Sum of electronic and thermal Energies -580.560733 Eh
Sum of electronic and thermal Enthalpies -580.559789 Eh
Sum of electronic and thermal Free Energies -580.618277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7679 0.7789 1.2978 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9349 -80.3975 -81.9387 7.3981 8.2254 -0.8884

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