GENERAL INFO

Title: 000249475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O2
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: -850.811465030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2291 0.2671 0.5410 5.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5639 -119.9570 -118.4252 17.6451 -8.3518 0.1293

JOB |

Energies

Energy Value Units
SCF Done: -850.811486473 Eh
Zero-point correction 0.400861 Eh
Thermal correction to Energy 0.419526 Eh
Thermal correction to Enthalpy 0.420471 Eh
Thermal correction to Gibbs Free Energy 0.356129 Eh
Sum of electronic and zero-point Energies -850.410625 Eh
Sum of electronic and thermal Energies -850.391960 Eh
Sum of electronic and thermal Enthalpies -850.391016 Eh
Sum of electronic and thermal Free Energies -850.455357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2251 -0.3280 -0.5452 5.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1252 -120.4014 -118.4010 -18.2616 8.3111 0.1967

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