GENERAL INFO

Title: 000281285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176009
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: -853.231449257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5506 0.6783 -1.1935 1.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1162 -124.0878 -129.3583 -2.0638 1.5614 2.5553

JOB |

Energies

Energy Value Units
SCF Done: -853.231441232 Eh
Zero-point correction 0.446177 Eh
Thermal correction to Energy 0.466198 Eh
Thermal correction to Enthalpy 0.467142 Eh
Thermal correction to Gibbs Free Energy 0.397900 Eh
Sum of electronic and zero-point Energies -852.785264 Eh
Sum of electronic and thermal Energies -852.765244 Eh
Sum of electronic and thermal Enthalpies -852.764299 Eh
Sum of electronic and thermal Free Energies -852.833541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 0.6848 1.1818 1.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1050 -124.1594 -129.2960 2.0283 1.7604 -2.5120

Report data Creative Commons License
This HTML file Creative Commons License