GENERAL INFO

Title: 000109562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1448.16572959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1709 -1.3494 0.0390 2.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
0.2770 -103.1498 -153.6442 31.8718 1.4071 3.0660

JOB |

Energies

Energy Value Units
SCF Done: -1448.16567408 Eh
Zero-point correction 0.413340 Eh
Thermal correction to Energy 0.440378 Eh
Thermal correction to Enthalpy 0.441322 Eh
Thermal correction to Gibbs Free Energy 0.354323 Eh
Sum of electronic and zero-point Energies -1447.752334 Eh
Sum of electronic and thermal Energies -1447.725296 Eh
Sum of electronic and thermal Enthalpies -1447.724352 Eh
Sum of electronic and thermal Free Energies -1447.811351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8710 -2.3381 0.3220 3.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
7.9590 -110.7819 -152.9419 13.5436 5.6676 5.7381

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