GENERAL INFO

Title: 000226490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O12
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: -1754.50060405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6656 -1.1979 0.9038 2.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0351 -206.8351 -177.3058 -8.7647 -17.8012 -5.1926

JOB |

Energies

Energy Value Units
SCF Done: -1754.50060059 Eh
Zero-point correction 0.454663 Eh
Thermal correction to Energy 0.491727 Eh
Thermal correction to Enthalpy 0.492671 Eh
Thermal correction to Gibbs Free Energy 0.376874 Eh
Sum of electronic and zero-point Energies -1754.045938 Eh
Sum of electronic and thermal Energies -1754.008874 Eh
Sum of electronic and thermal Enthalpies -1754.007930 Eh
Sum of electronic and thermal Free Energies -1754.123727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7660 1.0070 -0.9420 2.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7465 -209.0585 -176.6242 10.2722 16.7142 -5.2121

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