GENERAL INFO

Title: 000055723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 6
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: -1140.37754026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2145 7.0034 1.8341 7.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2976 -159.9764 -162.8334 5.9245 0.8719 1.8657

JOB |

Energies

Energy Value Units
SCF Done: -1140.37743862 Eh
Zero-point correction 0.395741 Eh
Thermal correction to Energy 0.419027 Eh
Thermal correction to Enthalpy 0.419972 Eh
Thermal correction to Gibbs Free Energy 0.340807 Eh
Sum of electronic and zero-point Energies -1139.981697 Eh
Sum of electronic and thermal Energies -1139.958411 Eh
Sum of electronic and thermal Enthalpies -1139.957467 Eh
Sum of electronic and thermal Free Energies -1140.036632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3751 7.1885 0.0202 7.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3797 -161.1022 -163.5407 7.5732 -1.7482 2.0708

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