GENERAL INFO

Title: 000267062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N6O2
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: -1442.91477702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0633 3.2714 1.9021 3.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2835 -161.5674 -188.5127 -6.2195 -9.6958 -9.8478

JOB |

Energies

Energy Value Units
SCF Done: -1442.91469320 Eh
Zero-point correction 0.424127 Eh
Thermal correction to Energy 0.452456 Eh
Thermal correction to Enthalpy 0.453400 Eh
Thermal correction to Gibbs Free Energy 0.360171 Eh
Sum of electronic and zero-point Energies -1442.490567 Eh
Sum of electronic and thermal Energies -1442.462237 Eh
Sum of electronic and thermal Enthalpies -1442.461293 Eh
Sum of electronic and thermal Free Energies -1442.554523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5070 -1.3565 1.1440 3.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7158 -195.9007 -181.1147 14.8525 -6.2202 2.7857

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