GENERAL INFO

Title: 000192583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 26 O 4
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: -1419.69612665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2855 -2.9672 2.2287 3.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8407 -141.3997 -194.4075 4.4985 -4.9333 -8.4627

JOB |

Energies

Energy Value Units
SCF Done: -1419.69614752 Eh
Zero-point correction 0.467410 Eh
Thermal correction to Energy 0.497655 Eh
Thermal correction to Enthalpy 0.498600 Eh
Thermal correction to Gibbs Free Energy 0.402727 Eh
Sum of electronic and zero-point Energies -1419.228737 Eh
Sum of electronic and thermal Energies -1419.198492 Eh
Sum of electronic and thermal Enthalpies -1419.197548 Eh
Sum of electronic and thermal Free Energies -1419.293420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0125 -3.2555 -1.9500 3.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4946 -141.9088 -195.6146 -10.3325 -4.8617 3.2451

Report data Creative Commons License
This HTML file Creative Commons License