GENERAL INFO

Title: 000101256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1376.31037935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5528 2.9987 2.7011 4.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9249 -162.3183 -169.6591 -16.2843 -5.2450 -10.9203

JOB |

Energies

Energy Value Units
SCF Done: -1376.31041980 Eh
Zero-point correction 0.397001 Eh
Thermal correction to Energy 0.423891 Eh
Thermal correction to Enthalpy 0.424835 Eh
Thermal correction to Gibbs Free Energy 0.338873 Eh
Sum of electronic and zero-point Energies -1375.913419 Eh
Sum of electronic and thermal Energies -1375.886529 Eh
Sum of electronic and thermal Enthalpies -1375.885585 Eh
Sum of electronic and thermal Free Energies -1375.971547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4627 -3.5278 2.0731 4.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6624 -167.1767 -165.4867 -16.2809 1.7783 11.4666

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