GENERAL INFO

Title: 000130179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 10
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: -1529.21833983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1445 6.6018 -1.0622 6.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7636 -188.6482 -174.6672 -12.2023 1.7705 -9.5175

JOB |

Energies

Energy Value Units
SCF Done: -1529.21838010 Eh
Zero-point correction 0.463707 Eh
Thermal correction to Energy 0.494218 Eh
Thermal correction to Enthalpy 0.495162 Eh
Thermal correction to Gibbs Free Energy 0.400396 Eh
Sum of electronic and zero-point Energies -1528.754673 Eh
Sum of electronic and thermal Energies -1528.724162 Eh
Sum of electronic and thermal Enthalpies -1528.723218 Eh
Sum of electronic and thermal Free Energies -1528.817984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3791 -6.7735 0.0472 6.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5628 -190.0203 -178.6754 -13.1575 -2.8107 9.4891

Report data Creative Commons License
This HTML file Creative Commons License