GENERAL INFO

Title: 000085256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54400
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: -580.872802894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3374 0.8416 -1.2780 1.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0930 -79.3599 -86.1959 1.8892 0.9120 4.0794

JOB |

Energies

Energy Value Units
SCF Done: -580.872764429 Eh
Zero-point correction 0.291006 Eh
Thermal correction to Energy 0.305638 Eh
Thermal correction to Enthalpy 0.306582 Eh
Thermal correction to Gibbs Free Energy 0.249654 Eh
Sum of electronic and zero-point Energies -580.581759 Eh
Sum of electronic and thermal Energies -580.567126 Eh
Sum of electronic and thermal Enthalpies -580.566182 Eh
Sum of electronic and thermal Free Energies -580.623111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2804 -0.7848 1.3271 1.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1751 -78.9074 -86.7353 -2.0469 -0.4877 3.7656

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