GENERAL INFO

Title: 000188653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -850.810524230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9755 1.4020 -0.7020 1.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1383 -118.1152 -119.0422 5.1079 -0.2200 2.9473

JOB |

Energies

Energy Value Units
SCF Done: -850.810493615 Eh
Zero-point correction 0.397460 Eh
Thermal correction to Energy 0.417810 Eh
Thermal correction to Enthalpy 0.418754 Eh
Thermal correction to Gibbs Free Energy 0.348350 Eh
Sum of electronic and zero-point Energies -850.413033 Eh
Sum of electronic and thermal Energies -850.392683 Eh
Sum of electronic and thermal Enthalpies -850.391739 Eh
Sum of electronic and thermal Free Energies -850.462143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9205 -1.4065 -0.7651 1.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4681 -118.3309 -119.2701 5.0618 0.2165 -2.9477

Report data Creative Commons License
This HTML file Creative Commons License