GENERAL INFO

Title: 000287052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185165
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: -1032.29560970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9969 1.7280 0.1891 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9887 -147.4583 -140.9731 2.2231 2.3375 4.5404

JOB |

Energies

Energy Value Units
SCF Done: -1032.29560590 Eh
Zero-point correction 0.406079 Eh
Thermal correction to Energy 0.430045 Eh
Thermal correction to Enthalpy 0.430989 Eh
Thermal correction to Gibbs Free Energy 0.347507 Eh
Sum of electronic and zero-point Energies -1031.889527 Eh
Sum of electronic and thermal Energies -1031.865561 Eh
Sum of electronic and thermal Enthalpies -1031.864617 Eh
Sum of electronic and thermal Free Energies -1031.948098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0053 -1.6579 0.5055 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9783 -143.1200 -145.2548 -2.9337 -1.2574 5.4801

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