GENERAL INFO

Title: 000106667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86435
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: -580.831585265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0621 0.6861 -1.8411 1.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2723 -76.3013 -85.0643 -0.3878 -2.3376 4.5781

JOB |

Energies

Energy Value Units
SCF Done: -580.831610399 Eh
Zero-point correction 0.285747 Eh
Thermal correction to Energy 0.302660 Eh
Thermal correction to Enthalpy 0.303604 Eh
Thermal correction to Gibbs Free Energy 0.239549 Eh
Sum of electronic and zero-point Energies -580.545863 Eh
Sum of electronic and thermal Energies -580.528950 Eh
Sum of electronic and thermal Enthalpies -580.528006 Eh
Sum of electronic and thermal Free Energies -580.592061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0247 -0.5312 1.8923 1.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1491 -75.5957 -85.8690 0.6524 2.3822 3.6875

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