GENERAL INFO

Title: 000096820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 8
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: -1562.17207080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0536 -0.1675 3.9706 4.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0150 -184.2298 -183.3436 -1.9744 14.0213 5.4344

JOB |

Energies

Energy Value Units
SCF Done: -1562.17203382 Eh
Zero-point correction 0.433616 Eh
Thermal correction to Energy 0.464968 Eh
Thermal correction to Enthalpy 0.465912 Eh
Thermal correction to Gibbs Free Energy 0.365053 Eh
Sum of electronic and zero-point Energies -1561.738418 Eh
Sum of electronic and thermal Energies -1561.707066 Eh
Sum of electronic and thermal Enthalpies -1561.706121 Eh
Sum of electronic and thermal Free Energies -1561.806981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4846 1.5726 3.9155 4.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3476 -188.2431 -181.9954 -0.1665 -9.5655 -10.7755

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