GENERAL INFO

Title: 000266357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N6O2
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: -1326.29954116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -4.6223 -0.1193 4.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3268 -163.6387 -184.1553 -0.0277 -2.4786 0.5898

JOB |

Energies

Energy Value Units
SCF Done: -1326.29954290 Eh
Zero-point correction 0.360742 Eh
Thermal correction to Energy 0.386259 Eh
Thermal correction to Enthalpy 0.387203 Eh
Thermal correction to Gibbs Free Energy 0.301412 Eh
Sum of electronic and zero-point Energies -1325.938801 Eh
Sum of electronic and thermal Energies -1325.913284 Eh
Sum of electronic and thermal Enthalpies -1325.912340 Eh
Sum of electronic and thermal Free Energies -1325.998131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 4.6240 0.0068 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2435 -161.4589 -184.2552 0.0003 -0.0876 -0.0210

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