GENERAL INFO

Title: 000088656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 3
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: -1294.60156510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2630 0.4548 -3.2403 3.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6387 -172.4904 -160.0488 6.8235 -28.3620 -9.5228

JOB |

Energies

Energy Value Units
SCF Done: -1294.60159647 Eh
Zero-point correction 0.404563 Eh
Thermal correction to Energy 0.430362 Eh
Thermal correction to Enthalpy 0.431306 Eh
Thermal correction to Gibbs Free Energy 0.346230 Eh
Sum of electronic and zero-point Energies -1294.197033 Eh
Sum of electronic and thermal Energies -1294.171235 Eh
Sum of electronic and thermal Enthalpies -1294.170291 Eh
Sum of electronic and thermal Free Energies -1294.255366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1897 -0.4749 -3.2427 3.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7022 -171.6193 -161.9950 8.7936 27.1961 10.5810

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