GENERAL INFO

Title: 000029237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -1409.37957718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8203 0.4840 2.2590 2.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1221 -182.8082 -181.9344 8.0513 7.0442 -2.0553

JOB |

Energies

Energy Value Units
SCF Done: -1409.37956846 Eh
Zero-point correction 0.379871 Eh
Thermal correction to Energy 0.407253 Eh
Thermal correction to Enthalpy 0.408197 Eh
Thermal correction to Gibbs Free Energy 0.316170 Eh
Sum of electronic and zero-point Energies -1408.999698 Eh
Sum of electronic and thermal Energies -1408.972315 Eh
Sum of electronic and thermal Enthalpies -1408.971371 Eh
Sum of electronic and thermal Free Energies -1409.063398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7356 -0.8099 -2.1939 2.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0072 -184.6104 -181.1269 1.9935 -7.3077 -3.4842

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