GENERAL INFO

Title: 000154567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 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: -1162.00255792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0214 -1.9477 -0.4858 2.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7846 -135.2454 -155.9728 -36.1807 -9.1599 5.6068

JOB |

Energies

Energy Value Units
SCF Done: -1162.00255225 Eh
Zero-point correction 0.350586 Eh
Thermal correction to Energy 0.374759 Eh
Thermal correction to Enthalpy 0.375703 Eh
Thermal correction to Gibbs Free Energy 0.292473 Eh
Sum of electronic and zero-point Energies -1161.651966 Eh
Sum of electronic and thermal Energies -1161.627793 Eh
Sum of electronic and thermal Enthalpies -1161.626849 Eh
Sum of electronic and thermal Free Energies -1161.710079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9435 -2.0817 0.0667 2.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7873 -135.8699 -157.3955 35.7283 -0.3356 -0.0739

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