GENERAL INFO

Title: 000242358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O
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: -813.725082929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3117 -0.3207 -1.6101 5.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6974 -114.8590 -121.2981 2.3292 8.1200 -0.3502

JOB |

Energies

Energy Value Units
SCF Done: -813.725106975 Eh
Zero-point correction 0.402561 Eh
Thermal correction to Energy 0.421048 Eh
Thermal correction to Enthalpy 0.421993 Eh
Thermal correction to Gibbs Free Energy 0.357254 Eh
Sum of electronic and zero-point Energies -813.322546 Eh
Sum of electronic and thermal Energies -813.304059 Eh
Sum of electronic and thermal Enthalpies -813.303114 Eh
Sum of electronic and thermal Free Energies -813.367853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3101 -0.3450 1.6099 5.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1196 -114.8956 -121.3832 -2.6441 8.3255 0.4330

Report data Creative Commons License
This HTML file Creative Commons License