GENERAL INFO

Title: 000086231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.858681460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8591 -0.5164 -1.6865 1.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5954 -124.7673 -125.5138 2.5447 5.9402 -0.8405

JOB |

Energies

Energy Value Units
SCF Done: -888.858693781 Eh
Zero-point correction 0.400829 Eh
Thermal correction to Energy 0.422602 Eh
Thermal correction to Enthalpy 0.423547 Eh
Thermal correction to Gibbs Free Energy 0.349932 Eh
Sum of electronic and zero-point Energies -888.457865 Eh
Sum of electronic and thermal Energies -888.436091 Eh
Sum of electronic and thermal Enthalpies -888.435147 Eh
Sum of electronic and thermal Free Energies -888.508762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8976 0.4934 -1.6731 1.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6778 -124.8577 -125.0933 2.3724 -5.8699 0.9155

Report data Creative Commons License
This HTML file Creative Commons License