GENERAL INFO

Title: 000266950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N4O4
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: -1253.07354710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7335 8.3513 1.4061 15.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9260 -165.1373 -144.6849 11.3687 14.0436 -4.0751

JOB |

Energies

Energy Value Units
SCF Done: -1253.07354357 Eh
Zero-point correction 0.344162 Eh
Thermal correction to Energy 0.368488 Eh
Thermal correction to Enthalpy 0.369432 Eh
Thermal correction to Gibbs Free Energy 0.285981 Eh
Sum of electronic and zero-point Energies -1252.729382 Eh
Sum of electronic and thermal Energies -1252.705056 Eh
Sum of electronic and thermal Enthalpies -1252.704112 Eh
Sum of electronic and thermal Free Energies -1252.787562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9540 5.8421 2.2431 15.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7248 -165.4047 -147.8025 14.3272 16.2256 -9.9005

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