GENERAL INFO

Title: 000241999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O3
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: -1142.33269199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4380 -0.3734 5.5905 5.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6548 -142.6731 -142.6133 0.4371 -31.2273 8.0014

JOB |

Energies

Energy Value Units
SCF Done: -1142.33264110 Eh
Zero-point correction 0.375781 Eh
Thermal correction to Energy 0.400449 Eh
Thermal correction to Enthalpy 0.401394 Eh
Thermal correction to Gibbs Free Energy 0.317293 Eh
Sum of electronic and zero-point Energies -1141.956860 Eh
Sum of electronic and thermal Energies -1141.932192 Eh
Sum of electronic and thermal Enthalpies -1141.931248 Eh
Sum of electronic and thermal Free Energies -1142.015349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3833 -0.5854 5.5862 5.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3577 -142.1002 -144.4414 0.6606 -31.6566 -0.5924

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