GENERAL INFO

Title: 000196983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 O 5
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: -1379.47155748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9668 -4.0403 -3.0349 5.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8667 -183.2805 -180.4504 1.6021 12.7965 2.7812

JOB |

Energies

Energy Value Units
SCF Done: -1379.47159414 Eh
Zero-point correction 0.428503 Eh
Thermal correction to Energy 0.458204 Eh
Thermal correction to Enthalpy 0.459148 Eh
Thermal correction to Gibbs Free Energy 0.367506 Eh
Sum of electronic and zero-point Energies -1379.043091 Eh
Sum of electronic and thermal Energies -1379.013391 Eh
Sum of electronic and thermal Enthalpies -1379.012446 Eh
Sum of electronic and thermal Free Energies -1379.104089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2738 3.6056 3.2581 5.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0171 -185.1984 -179.3222 -2.3787 -14.3060 2.1048

Report data Creative Commons License
This HTML file Creative Commons License