GENERAL INFO

Title: 000150100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 9
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: -1637.28725635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0305 4.5636 0.8935 4.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1514 -184.5591 -197.8637 37.7415 2.7016 7.3093

JOB |

Energies

Energy Value Units
SCF Done: -1637.28723505 Eh
Zero-point correction 0.436729 Eh
Thermal correction to Energy 0.469054 Eh
Thermal correction to Enthalpy 0.469999 Eh
Thermal correction to Gibbs Free Energy 0.368084 Eh
Sum of electronic and zero-point Energies -1636.850506 Eh
Sum of electronic and thermal Energies -1636.818181 Eh
Sum of electronic and thermal Enthalpies -1636.817236 Eh
Sum of electronic and thermal Free Energies -1636.919151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2941 -4.5730 -0.7937 4.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1734 -190.1105 -198.2938 -34.2771 -1.5996 6.1610

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