GENERAL INFO

Title: 000287744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O3
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: -1222.02765678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0254 4.3670 -0.2700 4.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7738 -160.8607 -166.5001 -8.9209 3.9055 2.8361

JOB |

Energies

Energy Value Units
SCF Done: -1222.02773419 Eh
Zero-point correction 0.374269 Eh
Thermal correction to Energy 0.398946 Eh
Thermal correction to Enthalpy 0.399890 Eh
Thermal correction to Gibbs Free Energy 0.317499 Eh
Sum of electronic and zero-point Energies -1221.653465 Eh
Sum of electronic and thermal Energies -1221.628788 Eh
Sum of electronic and thermal Enthalpies -1221.627844 Eh
Sum of electronic and thermal Free Energies -1221.710235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2426 -4.2640 -0.1860 4.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9503 -160.4266 -165.8468 12.3188 -3.1636 3.2493

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