GENERAL INFO

Title: 000098055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62192
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: -580.837277365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0807 0.0704 -1.3912 1.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0885 -74.0833 -83.4831 -6.1451 5.5719 -1.7457

JOB |

Energies

Energy Value Units
SCF Done: -580.837257549 Eh
Zero-point correction 0.287264 Eh
Thermal correction to Energy 0.303718 Eh
Thermal correction to Enthalpy 0.304662 Eh
Thermal correction to Gibbs Free Energy 0.241114 Eh
Sum of electronic and zero-point Energies -580.549993 Eh
Sum of electronic and thermal Energies -580.533539 Eh
Sum of electronic and thermal Enthalpies -580.532595 Eh
Sum of electronic and thermal Free Energies -580.596144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0741 0.0378 -1.3978 1.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7848 -73.8338 -83.4794 -5.4215 -6.0244 2.4639

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