GENERAL INFO

Title: 000242977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4
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: -1032.28472635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.1584 6.5052 6.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9480 -149.6460 -138.2561 -0.0150 -0.0123 -1.2350

JOB |

Energies

Energy Value Units
SCF Done: -1032.28468723 Eh
Zero-point correction 0.408289 Eh
Thermal correction to Energy 0.430853 Eh
Thermal correction to Enthalpy 0.431797 Eh
Thermal correction to Gibbs Free Energy 0.348464 Eh
Sum of electronic and zero-point Energies -1031.876398 Eh
Sum of electronic and thermal Energies -1031.853834 Eh
Sum of electronic and thermal Enthalpies -1031.852890 Eh
Sum of electronic and thermal Free Energies -1031.936223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.2089 -6.1206 6.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9426 -149.0479 -139.3440 0.0064 0.0064 -2.5825

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