GENERAL INFO

Title: 000126292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65588
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: -1376.31533537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7301 -1.2154 -1.1634 2.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0071 -168.7759 -157.9376 15.2265 -4.7658 -8.3784

JOB |

Energies

Energy Value Units
SCF Done: -1376.31546451 Eh
Zero-point correction 0.398154 Eh
Thermal correction to Energy 0.424530 Eh
Thermal correction to Enthalpy 0.425474 Eh
Thermal correction to Gibbs Free Energy 0.342053 Eh
Sum of electronic and zero-point Energies -1375.917311 Eh
Sum of electronic and thermal Energies -1375.890935 Eh
Sum of electronic and thermal Enthalpies -1375.889990 Eh
Sum of electronic and thermal Free Energies -1375.973411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7511 1.0109 1.3160 2.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6672 -167.9660 -160.1518 -15.3173 3.3106 -9.1540

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