GENERAL INFO

Title: 000168338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1298.97855467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6408 1.2897 -4.1568 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5982 -172.8303 -148.5341 -18.0613 4.7499 6.7685

JOB |

Energies

Energy Value Units
SCF Done: -1298.97861578 Eh
Zero-point correction 0.364552 Eh
Thermal correction to Energy 0.386894 Eh
Thermal correction to Enthalpy 0.387838 Eh
Thermal correction to Gibbs Free Energy 0.315423 Eh
Sum of electronic and zero-point Energies -1298.614064 Eh
Sum of electronic and thermal Energies -1298.591722 Eh
Sum of electronic and thermal Enthalpies -1298.590778 Eh
Sum of electronic and thermal Free Energies -1298.663193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6924 0.8209 -4.2419 5.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7909 -170.3510 -149.7784 -17.4485 6.5087 8.6113

Report data Creative Commons License
This HTML file Creative Commons License