GENERAL INFO

Title: 000051323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 8
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: -1287.75300380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 0.0018 -0.2712 0.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7508 -158.1752 -182.5935 32.8923 0.4996 0.3943

JOB |

Energies

Energy Value Units
SCF Done: -1287.75293381 Eh
Zero-point correction 0.410069 Eh
Thermal correction to Energy 0.436459 Eh
Thermal correction to Enthalpy 0.437403 Eh
Thermal correction to Gibbs Free Energy 0.350425 Eh
Sum of electronic and zero-point Energies -1287.342865 Eh
Sum of electronic and thermal Energies -1287.316475 Eh
Sum of electronic and thermal Enthalpies -1287.315531 Eh
Sum of electronic and thermal Free Energies -1287.402509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 0.0037 -0.2716 0.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5718 -151.3641 -182.6644 38.7459 0.0884 0.0249

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