GENERAL INFO

Title: 000063332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 O 2
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: -1146.91045093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5215 -1.1853 1.1565 1.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3922 -162.9657 -149.8267 -2.9847 5.5168 -0.7463

JOB |

Energies

Energy Value Units
SCF Done: -1146.91042239 Eh
Zero-point correction 0.372780 Eh
Thermal correction to Energy 0.395254 Eh
Thermal correction to Enthalpy 0.396198 Eh
Thermal correction to Gibbs Free Energy 0.316963 Eh
Sum of electronic and zero-point Energies -1146.537642 Eh
Sum of electronic and thermal Energies -1146.515168 Eh
Sum of electronic and thermal Enthalpies -1146.514224 Eh
Sum of electronic and thermal Free Energies -1146.593460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5264 -0.6112 -1.5372 1.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4432 -161.3548 -151.4874 0.6330 6.3501 -4.3590

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