GENERAL INFO

Title: 000183744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 1
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: -969.534582707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4042 0.8067 0.9394 1.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3591 -147.5458 -142.9763 2.0410 -0.8264 6.4177

JOB |

Energies

Energy Value Units
SCF Done: -969.534479302 Eh
Zero-point correction 0.487079 Eh
Thermal correction to Energy 0.512143 Eh
Thermal correction to Enthalpy 0.513087 Eh
Thermal correction to Gibbs Free Energy 0.428845 Eh
Sum of electronic and zero-point Energies -969.047400 Eh
Sum of electronic and thermal Energies -969.022337 Eh
Sum of electronic and thermal Enthalpies -969.021392 Eh
Sum of electronic and thermal Free Energies -969.105634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 -1.0732 0.6284 1.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1748 -143.2068 -147.3753 1.1655 1.1463 -6.5375

Report data Creative Commons License
This HTML file Creative Commons License