GENERAL INFO

Title: 000249170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N4
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: -1108.26774424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8805 1.0912 2.5275 3.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8823 -158.4321 -144.2520 2.5181 0.9405 0.1245

JOB |

Energies

Energy Value Units
SCF Done: -1108.26784911 Eh
Zero-point correction 0.414509 Eh
Thermal correction to Energy 0.439439 Eh
Thermal correction to Enthalpy 0.440383 Eh
Thermal correction to Gibbs Free Energy 0.356142 Eh
Sum of electronic and zero-point Energies -1107.853341 Eh
Sum of electronic and thermal Energies -1107.828410 Eh
Sum of electronic and thermal Enthalpies -1107.827466 Eh
Sum of electronic and thermal Free Energies -1107.911707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0483 2.4384 2.3942 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0750 -150.3392 -144.4389 1.9401 -2.4953 0.2825

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