GENERAL INFO

Title: 000250448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N6O2
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: -1366.86867416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2688 -2.6686 -4.7217 6.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8852 -153.3020 -181.8339 -15.5835 -8.3545 -7.7454

JOB |

Energies

Energy Value Units
SCF Done: -1366.86866659 Eh
Zero-point correction 0.415564 Eh
Thermal correction to Energy 0.442215 Eh
Thermal correction to Enthalpy 0.443159 Eh
Thermal correction to Gibbs Free Energy 0.353767 Eh
Sum of electronic and zero-point Energies -1366.453102 Eh
Sum of electronic and thermal Energies -1366.426451 Eh
Sum of electronic and thermal Enthalpies -1366.425507 Eh
Sum of electronic and thermal Free Energies -1366.514900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1817 -2.7046 4.7606 6.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0568 -152.0802 -182.7839 14.9994 -8.2052 7.0811

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