GENERAL INFO

Title: 000219022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N6O2
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: -1293.07796130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7496 -7.0186 0.2882 7.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5889 -182.1793 -173.3629 8.2969 8.4605 3.2106

JOB |

Energies

Energy Value Units
SCF Done: -1293.07796099 Eh
Zero-point correction 0.448078 Eh
Thermal correction to Energy 0.475913 Eh
Thermal correction to Enthalpy 0.476857 Eh
Thermal correction to Gibbs Free Energy 0.384194 Eh
Sum of electronic and zero-point Energies -1292.629883 Eh
Sum of electronic and thermal Energies -1292.602048 Eh
Sum of electronic and thermal Enthalpies -1292.601104 Eh
Sum of electronic and thermal Free Energies -1292.693767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0031 -6.9156 -0.2449 7.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4659 -185.2099 -172.1679 -7.3255 8.5858 -4.3522

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