GENERAL INFO

Title: 000194445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 4 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: -1107.68373343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6649 -2.0122 1.1151 2.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6971 -142.0459 -141.3823 3.6089 -4.8463 -3.7709

JOB |

Energies

Energy Value Units
SCF Done: -1107.68367927 Eh
Zero-point correction 0.424330 Eh
Thermal correction to Energy 0.450171 Eh
Thermal correction to Enthalpy 0.451115 Eh
Thermal correction to Gibbs Free Energy 0.365124 Eh
Sum of electronic and zero-point Energies -1107.259350 Eh
Sum of electronic and thermal Energies -1107.233508 Eh
Sum of electronic and thermal Enthalpies -1107.232564 Eh
Sum of electronic and thermal Free Energies -1107.318555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3735 2.3320 0.3992 2.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0476 -135.1052 -145.2672 -6.5574 1.2299 -0.9670

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