GENERAL INFO

Title: 000293314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N4O2
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: -1102.90130149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5563 -0.3558 -1.2572 13.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5970 -136.5954 -149.3280 -1.9964 2.4824 1.4114

JOB |

Energies

Energy Value Units
SCF Done: -1102.90129485 Eh
Zero-point correction 0.338421 Eh
Thermal correction to Energy 0.360029 Eh
Thermal correction to Enthalpy 0.360973 Eh
Thermal correction to Gibbs Free Energy 0.286215 Eh
Sum of electronic and zero-point Energies -1102.562874 Eh
Sum of electronic and thermal Energies -1102.541266 Eh
Sum of electronic and thermal Enthalpies -1102.540322 Eh
Sum of electronic and thermal Free Energies -1102.615080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1817 3.3764 0.5629 13.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1723 -134.8966 -148.9481 -6.3898 2.0153 -1.1809

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