GENERAL INFO

Title: 000155728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -925.931749837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0497 -3.7091 1.9527 4.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6347 -122.3020 -130.5260 -4.0276 -10.8728 2.3991

JOB |

Energies

Energy Value Units
SCF Done: -925.931753982 Eh
Zero-point correction 0.398044 Eh
Thermal correction to Energy 0.422079 Eh
Thermal correction to Enthalpy 0.423024 Eh
Thermal correction to Gibbs Free Energy 0.339126 Eh
Sum of electronic and zero-point Energies -925.533710 Eh
Sum of electronic and thermal Energies -925.509675 Eh
Sum of electronic and thermal Enthalpies -925.508730 Eh
Sum of electronic and thermal Free Energies -925.592628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0734 3.5746 2.1668 4.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3329 -122.1134 -130.5764 -4.5437 10.8005 -1.7020

Report data Creative Commons License
This HTML file Creative Commons License