GENERAL INFO

Title: 000126556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 7
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: -1301.33706042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8197 -0.0852 0.3170 3.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7983 -158.2124 -161.1474 -12.4937 7.7648 -11.4322

JOB |

Energies

Energy Value Units
SCF Done: -1301.33714189 Eh
Zero-point correction 0.408086 Eh
Thermal correction to Energy 0.431944 Eh
Thermal correction to Enthalpy 0.432888 Eh
Thermal correction to Gibbs Free Energy 0.357102 Eh
Sum of electronic and zero-point Energies -1300.929056 Eh
Sum of electronic and thermal Energies -1300.905198 Eh
Sum of electronic and thermal Enthalpies -1300.904254 Eh
Sum of electronic and thermal Free Energies -1300.980040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8171 -0.0963 -0.3493 3.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8868 -160.6590 -158.2658 10.8093 8.8472 11.6511

Report data Creative Commons License
This HTML file Creative Commons License