GENERAL INFO

Title: 000100793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 6
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: -1410.63559726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2706 -1.8141 -3.3708 8.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2468 -182.7653 -175.5629 12.7890 -32.5499 -2.2431

JOB |

Energies

Energy Value Units
SCF Done: -1410.63554367 Eh
Zero-point correction 0.403737 Eh
Thermal correction to Energy 0.431710 Eh
Thermal correction to Enthalpy 0.432654 Eh
Thermal correction to Gibbs Free Energy 0.339138 Eh
Sum of electronic and zero-point Energies -1410.231806 Eh
Sum of electronic and thermal Energies -1410.203834 Eh
Sum of electronic and thermal Enthalpies -1410.202890 Eh
Sum of electronic and thermal Free Energies -1410.296405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4037 -2.6016 -2.4384 8.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4641 -182.4663 -175.8516 -1.4634 -33.4566 3.8994

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