GENERAL INFO

Title: 000054971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 4
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: -952.546213685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0087 -2.8534 0.1181 5.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2302 -106.7373 -142.8596 16.9177 -0.9727 -0.9913

JOB |

Energies

Energy Value Units
SCF Done: -952.546110400 Eh
Zero-point correction 0.326192 Eh
Thermal correction to Energy 0.346754 Eh
Thermal correction to Enthalpy 0.347698 Eh
Thermal correction to Gibbs Free Energy 0.274130 Eh
Sum of electronic and zero-point Energies -952.219918 Eh
Sum of electronic and thermal Energies -952.199356 Eh
Sum of electronic and thermal Enthalpies -952.198412 Eh
Sum of electronic and thermal Free Energies -952.271981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3802 -2.0726 0.0235 5.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9468 -111.8048 -142.8898 -13.4183 0.1486 0.0193

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