GENERAL INFO

Title: 000244913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O2
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: -853.206903988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8499 -1.8369 1.7155 2.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0043 -120.5400 -121.9201 4.8384 -0.6118 -0.7348

JOB |

Energies

Energy Value Units
SCF Done: -853.206899383 Eh
Zero-point correction 0.447808 Eh
Thermal correction to Energy 0.466875 Eh
Thermal correction to Enthalpy 0.467819 Eh
Thermal correction to Gibbs Free Energy 0.403072 Eh
Sum of electronic and zero-point Energies -852.759091 Eh
Sum of electronic and thermal Energies -852.740024 Eh
Sum of electronic and thermal Enthalpies -852.739080 Eh
Sum of electronic and thermal Free Energies -852.803827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8514 -1.8360 -1.7156 2.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0042 -120.6019 -121.8684 -4.8100 -0.6750 0.7226

Report data Creative Commons License
This HTML file Creative Commons License