GENERAL INFO

Title: 000129560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 1
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: -1071.70141640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3810 2.2994 -0.6610 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9276 -140.4671 -151.6229 3.0151 0.5154 1.5753

JOB |

Energies

Energy Value Units
SCF Done: -1071.70144804 Eh
Zero-point correction 0.448530 Eh
Thermal correction to Energy 0.473382 Eh
Thermal correction to Enthalpy 0.474326 Eh
Thermal correction to Gibbs Free Energy 0.391370 Eh
Sum of electronic and zero-point Energies -1071.252918 Eh
Sum of electronic and thermal Energies -1071.228066 Eh
Sum of electronic and thermal Enthalpies -1071.227122 Eh
Sum of electronic and thermal Free Energies -1071.310078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1131 -2.3421 -0.6078 2.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7196 -142.6637 -151.4845 2.6299 -0.9514 -1.6708

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