GENERAL INFO

Title: 000290820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4
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: -1029.88286980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9814 1.2869 -0.6631 1.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5625 -151.8936 -131.8161 -4.4107 4.8361 -0.8480

JOB |

Energies

Energy Value Units
SCF Done: -1029.88288945 Eh
Zero-point correction 0.360330 Eh
Thermal correction to Energy 0.383072 Eh
Thermal correction to Enthalpy 0.384016 Eh
Thermal correction to Gibbs Free Energy 0.306050 Eh
Sum of electronic and zero-point Energies -1029.522559 Eh
Sum of electronic and thermal Energies -1029.499818 Eh
Sum of electronic and thermal Enthalpies -1029.498873 Eh
Sum of electronic and thermal Free Energies -1029.576839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9995 -1.1149 -0.9039 1.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5421 -134.3359 -149.2310 6.2279 2.2767 -6.7098

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