GENERAL INFO

Title: 000173510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1220.59045503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8736 -0.7635 0.5667 3.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9077 -152.6621 -165.2155 -9.7201 21.4444 -0.4671

JOB |

Energies

Energy Value Units
SCF Done: -1220.59045499 Eh
Zero-point correction 0.422833 Eh
Thermal correction to Energy 0.447643 Eh
Thermal correction to Enthalpy 0.448587 Eh
Thermal correction to Gibbs Free Energy 0.363784 Eh
Sum of electronic and zero-point Energies -1220.167622 Eh
Sum of electronic and thermal Energies -1220.142812 Eh
Sum of electronic and thermal Enthalpies -1220.141868 Eh
Sum of electronic and thermal Free Energies -1220.226671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8677 0.2368 -0.9454 3.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3830 -162.0852 -155.1236 -11.7110 18.7719 4.5728

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