GENERAL INFO

Title: 000252045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O3
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: -928.349682693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6580 1.1774 0.1354 1.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2578 -121.7960 -132.0702 -1.5776 -5.4519 0.8349

JOB |

Energies

Energy Value Units
SCF Done: -928.349696282 Eh
Zero-point correction 0.451819 Eh
Thermal correction to Energy 0.471998 Eh
Thermal correction to Enthalpy 0.472942 Eh
Thermal correction to Gibbs Free Energy 0.405483 Eh
Sum of electronic and zero-point Energies -927.897877 Eh
Sum of electronic and thermal Energies -927.877699 Eh
Sum of electronic and thermal Enthalpies -927.876755 Eh
Sum of electronic and thermal Free Energies -927.944213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6540 -1.1760 -0.1651 1.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2799 -121.9144 -131.9881 1.5401 5.4581 1.0860

Report data Creative Commons License
This HTML file Creative Commons License