GENERAL INFO

Title: 000107578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1178.91868297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7854 -2.6974 -2.1719 4.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7087 -147.9013 -155.7151 4.8815 -4.2505 2.9279

JOB |

Energies

Energy Value Units
SCF Done: -1178.91866321 Eh
Zero-point correction 0.344743 Eh
Thermal correction to Energy 0.368096 Eh
Thermal correction to Enthalpy 0.369041 Eh
Thermal correction to Gibbs Free Energy 0.289677 Eh
Sum of electronic and zero-point Energies -1178.573920 Eh
Sum of electronic and thermal Energies -1178.550567 Eh
Sum of electronic and thermal Enthalpies -1178.549623 Eh
Sum of electronic and thermal Free Energies -1178.628986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7756 2.4772 2.4317 4.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7390 -148.7273 -155.2668 -5.0547 3.8126 3.5060

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