GENERAL INFO

Title: 000063526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 4 O 1
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: -1069.35211004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8553 -0.2452 -0.3205 0.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9076 -153.8112 -144.5695 -1.2931 -0.0954 -4.1032

JOB |

Energies

Energy Value Units
SCF Done: -1069.35199173 Eh
Zero-point correction 0.401847 Eh
Thermal correction to Energy 0.425694 Eh
Thermal correction to Enthalpy 0.426639 Eh
Thermal correction to Gibbs Free Energy 0.346749 Eh
Sum of electronic and zero-point Energies -1068.950145 Eh
Sum of electronic and thermal Energies -1068.926297 Eh
Sum of electronic and thermal Enthalpies -1068.925353 Eh
Sum of electronic and thermal Free Energies -1069.005243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8174 0.3943 -0.2670 0.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7642 -153.3153 -144.1830 6.5891 1.5122 4.0270

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