GENERAL INFO

Title: 000212701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O2
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: -1086.80505303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8649 -0.1156 0.6648 4.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5860 -148.3423 -142.8838 -9.9788 -3.9926 -1.9869

JOB |

Energies

Energy Value Units
SCF Done: -1086.80496436 Eh
Zero-point correction 0.349298 Eh
Thermal correction to Energy 0.369668 Eh
Thermal correction to Enthalpy 0.370612 Eh
Thermal correction to Gibbs Free Energy 0.299003 Eh
Sum of electronic and zero-point Energies -1086.455666 Eh
Sum of electronic and thermal Energies -1086.435296 Eh
Sum of electronic and thermal Enthalpies -1086.434352 Eh
Sum of electronic and thermal Free Energies -1086.505961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8533 0.5550 0.5132 4.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7244 -150.6573 -142.4992 -5.0340 0.5007 1.3376

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