GENERAL INFO

Title: 000111688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88381
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: -580.833604217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2553 -0.4033 -1.7947 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8888 -73.8598 -86.6417 -1.5624 2.2909 3.5932

JOB |

Energies

Energy Value Units
SCF Done: -580.833526761 Eh
Zero-point correction 0.285855 Eh
Thermal correction to Energy 0.302956 Eh
Thermal correction to Enthalpy 0.303900 Eh
Thermal correction to Gibbs Free Energy 0.239228 Eh
Sum of electronic and zero-point Energies -580.547672 Eh
Sum of electronic and thermal Energies -580.530571 Eh
Sum of electronic and thermal Enthalpies -580.529626 Eh
Sum of electronic and thermal Free Energies -580.594299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2657 0.4776 -1.7746 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5078 -73.8254 -87.0611 -1.7476 -1.9028 -3.0530

Report data Creative Commons License
This HTML file Creative Commons License