GENERAL INFO

Title: 000149019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 O 2
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: -1257.36921566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1118 0.1708 -1.6544 3.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3607 -170.7413 -173.5911 9.8445 6.5666 6.5775

JOB |

Energies

Energy Value Units
SCF Done: -1257.36919610 Eh
Zero-point correction 0.405042 Eh
Thermal correction to Energy 0.429569 Eh
Thermal correction to Enthalpy 0.430513 Eh
Thermal correction to Gibbs Free Energy 0.348092 Eh
Sum of electronic and zero-point Energies -1256.964154 Eh
Sum of electronic and thermal Energies -1256.939627 Eh
Sum of electronic and thermal Enthalpies -1256.938683 Eh
Sum of electronic and thermal Free Energies -1257.021104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1369 0.0489 1.6144 3.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1269 -170.1378 -172.3466 -10.7909 6.8058 -7.0211

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