GENERAL INFO

Title: 000146628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 5 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: -1199.66270053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4939 -1.4499 4.3343 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3038 -139.4577 -169.1199 17.7642 -0.4596 11.4938

JOB |

Energies

Energy Value Units
SCF Done: -1199.66265374 Eh
Zero-point correction 0.423163 Eh
Thermal correction to Energy 0.449264 Eh
Thermal correction to Enthalpy 0.450208 Eh
Thermal correction to Gibbs Free Energy 0.366571 Eh
Sum of electronic and zero-point Energies -1199.239491 Eh
Sum of electronic and thermal Energies -1199.213390 Eh
Sum of electronic and thermal Enthalpies -1199.212445 Eh
Sum of electronic and thermal Free Energies -1199.296083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5805 -0.1330 -4.5195 5.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0278 -130.4416 -172.2291 -16.0583 5.1841 1.7285

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