GENERAL INFO

Title: 000024775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 3
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: -928.311073252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2456 -2.5097 0.0575 2.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9380 -131.4984 -125.2394 20.3660 8.9216 -4.1638

JOB |

Energies

Energy Value Units
SCF Done: -928.311050959 Eh
Zero-point correction 0.443184 Eh
Thermal correction to Energy 0.467491 Eh
Thermal correction to Enthalpy 0.468435 Eh
Thermal correction to Gibbs Free Energy 0.387003 Eh
Sum of electronic and zero-point Energies -927.867867 Eh
Sum of electronic and thermal Energies -927.843560 Eh
Sum of electronic and thermal Enthalpies -927.842616 Eh
Sum of electronic and thermal Free Energies -927.924048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3456 -2.4485 0.2233 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5467 -129.4138 -126.0209 -18.7347 11.3098 4.2353

Report data Creative Commons License
This HTML file Creative Commons License