GENERAL INFO

Title: 000128518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 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: -1218.41029407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 -3.6939 -0.5612 4.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4898 -165.5495 -161.6448 39.9802 16.1399 -4.7016

JOB |

Energies

Energy Value Units
SCF Done: -1218.41032291 Eh
Zero-point correction 0.392105 Eh
Thermal correction to Energy 0.414822 Eh
Thermal correction to Enthalpy 0.415766 Eh
Thermal correction to Gibbs Free Energy 0.337758 Eh
Sum of electronic and zero-point Energies -1218.018218 Eh
Sum of electronic and thermal Energies -1217.995501 Eh
Sum of electronic and thermal Enthalpies -1217.994557 Eh
Sum of electronic and thermal Free Energies -1218.072565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5388 -3.7374 0.0726 4.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8302 -166.4205 -160.4492 -41.8749 10.7815 3.8744

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