GENERAL INFO

Title: 000234429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O8
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: -1451.45677245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0935 -6.6291 2.0367 6.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4977 -185.6514 -176.8582 11.4244 -14.6887 17.6415

JOB |

Energies

Energy Value Units
SCF Done: -1451.45681809 Eh
Zero-point correction 0.399791 Eh
Thermal correction to Energy 0.428310 Eh
Thermal correction to Enthalpy 0.429254 Eh
Thermal correction to Gibbs Free Energy 0.338429 Eh
Sum of electronic and zero-point Energies -1451.057027 Eh
Sum of electronic and thermal Energies -1451.028508 Eh
Sum of electronic and thermal Enthalpies -1451.027564 Eh
Sum of electronic and thermal Free Energies -1451.118389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7946 1.1707 0.7422 6.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4342 -158.0499 -175.3411 -4.7150 17.4459 7.2524

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