GENERAL INFO

Title: 000215802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O2
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: -1146.87194300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4403 0.3064 -0.2001 2.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8464 -159.4885 -154.3860 2.2887 -0.5595 4.8723

JOB |

Energies

Energy Value Units
SCF Done: -1146.87189941 Eh
Zero-point correction 0.368705 Eh
Thermal correction to Energy 0.392432 Eh
Thermal correction to Enthalpy 0.393377 Eh
Thermal correction to Gibbs Free Energy 0.314163 Eh
Sum of electronic and zero-point Energies -1146.503194 Eh
Sum of electronic and thermal Energies -1146.479467 Eh
Sum of electronic and thermal Enthalpies -1146.478523 Eh
Sum of electronic and thermal Free Energies -1146.557737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4358 0.3690 0.1591 2.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1666 -160.6078 -153.1877 -3.0851 -0.3915 -4.0187

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