GENERAL INFO

Title: 000108179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1452.60304892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5528 -3.0287 2.5972 4.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8365 -187.4604 -186.2618 26.9429 -2.5845 4.7338

JOB |

Energies

Energy Value Units
SCF Done: -1452.60307286 Eh
Zero-point correction 0.418698 Eh
Thermal correction to Energy 0.447875 Eh
Thermal correction to Enthalpy 0.448819 Eh
Thermal correction to Gibbs Free Energy 0.358630 Eh
Sum of electronic and zero-point Energies -1452.184375 Eh
Sum of electronic and thermal Energies -1452.155198 Eh
Sum of electronic and thermal Enthalpies -1452.154254 Eh
Sum of electronic and thermal Free Energies -1452.244443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6747 -3.1596 -2.4058 4.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5581 -187.4547 -185.8742 -27.4125 -1.6989 -3.8381

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