GENERAL INFO

Title: 000148547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.28991034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4031 -3.1905 -0.0469 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0154 -108.5115 -141.9335 8.0859 0.5400 0.7084

JOB |

Energies

Energy Value Units
SCF Done: -1030.28990163 Eh
Zero-point correction 0.375040 Eh
Thermal correction to Energy 0.397052 Eh
Thermal correction to Enthalpy 0.397996 Eh
Thermal correction to Gibbs Free Energy 0.324182 Eh
Sum of electronic and zero-point Energies -1029.914861 Eh
Sum of electronic and thermal Energies -1029.892850 Eh
Sum of electronic and thermal Enthalpies -1029.891906 Eh
Sum of electronic and thermal Free Energies -1029.965720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2039 3.0186 -0.0018 3.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9961 -108.7627 -141.9498 -8.0343 -0.0077 -0.0393

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