GENERAL INFO

Title: 000185849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 O 13
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: -1903.38769511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4748 2.0932 1.5262 5.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2677 -206.9065 -205.2245 -8.5371 -4.0852 15.0171

JOB |

Energies

Energy Value Units
SCF Done: -1903.38766942 Eh
Zero-point correction 0.420057 Eh
Thermal correction to Energy 0.460039 Eh
Thermal correction to Enthalpy 0.460983 Eh
Thermal correction to Gibbs Free Energy 0.338869 Eh
Sum of electronic and zero-point Energies -1902.967613 Eh
Sum of electronic and thermal Energies -1902.927630 Eh
Sum of electronic and thermal Enthalpies -1902.926686 Eh
Sum of electronic and thermal Free Energies -1903.048800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3265 -1.9640 -2.0363 5.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1238 -200.5436 -212.5775 -5.6112 -5.8085 13.3984

Report data Creative Commons License
This HTML file Creative Commons License