GENERAL INFO

Title: 000155192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 8
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: -1375.41329097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4284 2.1831 -0.1191 6.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0234 -172.5139 -160.1039 13.0591 -10.9756 -8.3840

JOB |

Energies

Energy Value Units
SCF Done: -1375.41316954 Eh
Zero-point correction 0.381605 Eh
Thermal correction to Energy 0.410701 Eh
Thermal correction to Enthalpy 0.411645 Eh
Thermal correction to Gibbs Free Energy 0.320373 Eh
Sum of electronic and zero-point Energies -1375.031564 Eh
Sum of electronic and thermal Energies -1375.002468 Eh
Sum of electronic and thermal Enthalpies -1375.001524 Eh
Sum of electronic and thermal Free Energies -1375.092796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4821 1.4059 -1.4546 6.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5513 -157.3231 -173.8564 -17.4530 0.1630 7.5236

Report data Creative Commons License
This HTML file Creative Commons License