GENERAL INFO

Title: 000052410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 O 3
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: -1222.05128430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9896 0.4811 0.3592 3.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8568 -150.2622 -154.0718 16.4878 -8.0414 -3.5894

JOB |

Energies

Energy Value Units
SCF Done: -1222.05117814 Eh
Zero-point correction 0.374777 Eh
Thermal correction to Energy 0.398919 Eh
Thermal correction to Enthalpy 0.399863 Eh
Thermal correction to Gibbs Free Energy 0.318092 Eh
Sum of electronic and zero-point Energies -1221.676401 Eh
Sum of electronic and thermal Energies -1221.652259 Eh
Sum of electronic and thermal Enthalpies -1221.651315 Eh
Sum of electronic and thermal Free Energies -1221.733086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0355 0.1546 -0.2449 3.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4538 -153.1613 -153.9570 -17.7744 -6.8886 3.4632

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