GENERAL INFO

Title: 000042498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1298.14319951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5419 6.6056 1.8883 8.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9308 -173.2959 -160.8918 9.4193 21.9551 12.3511

JOB |

Energies

Energy Value Units
SCF Done: -1298.14312141 Eh
Zero-point correction 0.470777 Eh
Thermal correction to Energy 0.499218 Eh
Thermal correction to Enthalpy 0.500162 Eh
Thermal correction to Gibbs Free Energy 0.409092 Eh
Sum of electronic and zero-point Energies -1297.672345 Eh
Sum of electronic and thermal Energies -1297.643903 Eh
Sum of electronic and thermal Enthalpies -1297.642959 Eh
Sum of electronic and thermal Free Energies -1297.734029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6660 6.4393 2.1441 8.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6758 -174.2746 -159.4855 7.7956 22.5487 11.5776

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