GENERAL INFO

Title: 000123614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1447.49626633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0920 1.2647 2.8527 8.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5218 -183.2324 -180.5766 1.0919 -18.7498 -2.0119

JOB |

Energies

Energy Value Units
SCF Done: -1447.49624566 Eh
Zero-point correction 0.387493 Eh
Thermal correction to Energy 0.413306 Eh
Thermal correction to Enthalpy 0.414250 Eh
Thermal correction to Gibbs Free Energy 0.332337 Eh
Sum of electronic and zero-point Energies -1447.108752 Eh
Sum of electronic and thermal Energies -1447.082940 Eh
Sum of electronic and thermal Enthalpies -1447.081995 Eh
Sum of electronic and thermal Free Energies -1447.163909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1196 1.1466 2.8246 8.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1219 -183.3548 -180.5037 0.0417 -18.6784 -1.2629

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