GENERAL INFO

Title: 000053090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 4
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: -1073.80847318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7753 -0.5382 -0.7266 1.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8928 -153.4009 -152.0705 3.7056 0.4881 -2.4020

JOB |

Energies

Energy Value Units
SCF Done: -1073.80851045 Eh
Zero-point correction 0.476250 Eh
Thermal correction to Energy 0.502820 Eh
Thermal correction to Enthalpy 0.503764 Eh
Thermal correction to Gibbs Free Energy 0.414679 Eh
Sum of electronic and zero-point Energies -1073.332260 Eh
Sum of electronic and thermal Energies -1073.305691 Eh
Sum of electronic and thermal Enthalpies -1073.304747 Eh
Sum of electronic and thermal Free Energies -1073.393832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8239 0.3168 -0.7385 1.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1662 -152.3090 -152.5534 4.3537 -1.3583 2.3711

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