GENERAL INFO

Title: 000155660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 6
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: -1304.80472663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3193 -4.6254 -1.9012 5.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8446 -171.2392 -161.4832 -1.3057 8.0422 -5.0650

JOB |

Energies

Energy Value Units
SCF Done: -1304.80471263 Eh
Zero-point correction 0.457248 Eh
Thermal correction to Energy 0.486265 Eh
Thermal correction to Enthalpy 0.487209 Eh
Thermal correction to Gibbs Free Energy 0.394600 Eh
Sum of electronic and zero-point Energies -1304.347465 Eh
Sum of electronic and thermal Energies -1304.318448 Eh
Sum of electronic and thermal Enthalpies -1304.317503 Eh
Sum of electronic and thermal Free Energies -1304.410113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2089 -4.8039 1.4844 5.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1533 -173.8014 -160.7710 1.6004 7.9852 4.1108

Report data Creative Commons License
This HTML file Creative Commons License