GENERAL INFO

Title: 000234119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138233
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: -1108.33997608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 0.3898 -3.9219 3.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3377 -142.0021 -160.5229 -3.7008 2.4189 2.7131

JOB |

Energies

Energy Value Units
SCF Done: -1108.34005746 Eh
Zero-point correction 0.417345 Eh
Thermal correction to Energy 0.441456 Eh
Thermal correction to Enthalpy 0.442401 Eh
Thermal correction to Gibbs Free Energy 0.363001 Eh
Sum of electronic and zero-point Energies -1107.922713 Eh
Sum of electronic and thermal Energies -1107.898601 Eh
Sum of electronic and thermal Enthalpies -1107.897657 Eh
Sum of electronic and thermal Free Energies -1107.977056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 -0.0755 3.9370 3.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3245 -141.6613 -161.3027 3.2931 3.0302 -0.3402

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