GENERAL INFO

Title: 000021389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 6 O 1
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: -1138.27867051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5546 -2.4620 0.0323 2.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0966 -134.7790 -159.4472 14.9036 -0.0352 0.0268

JOB |

Energies

Energy Value Units
SCF Done: -1138.27866917 Eh
Zero-point correction 0.365644 Eh
Thermal correction to Energy 0.387802 Eh
Thermal correction to Enthalpy 0.388746 Eh
Thermal correction to Gibbs Free Energy 0.310764 Eh
Sum of electronic and zero-point Energies -1137.913025 Eh
Sum of electronic and thermal Energies -1137.890868 Eh
Sum of electronic and thermal Enthalpies -1137.889923 Eh
Sum of electronic and thermal Free Energies -1137.967905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 2.4549 0.0323 2.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4911 -134.2235 -159.4474 15.5654 0.0358 -0.0247

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