GENERAL INFO

Title: 000001689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1337.08766976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1785 3.4560 -5.5737 6.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9840 -152.3623 -168.8067 3.9495 -11.4165 7.7917

JOB |

Energies

Energy Value Units
SCF Done: -1337.08769497 Eh
Zero-point correction 0.370492 Eh
Thermal correction to Energy 0.395571 Eh
Thermal correction to Enthalpy 0.396515 Eh
Thermal correction to Gibbs Free Energy 0.313661 Eh
Sum of electronic and zero-point Energies -1336.717203 Eh
Sum of electronic and thermal Energies -1336.692124 Eh
Sum of electronic and thermal Enthalpies -1336.691180 Eh
Sum of electronic and thermal Free Energies -1336.774034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1397 -5.3362 3.8131 6.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1215 -162.6962 -159.9379 -7.2917 7.8435 11.7772

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