GENERAL INFO

Title: 000183279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1032.49060612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3779 -0.5148 -0.4184 0.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9612 -149.6231 -139.5162 14.5523 -13.1731 -6.6864

JOB |

Energies

Energy Value Units
SCF Done: -1032.49056128 Eh
Zero-point correction 0.419478 Eh
Thermal correction to Energy 0.444058 Eh
Thermal correction to Enthalpy 0.445002 Eh
Thermal correction to Gibbs Free Energy 0.362554 Eh
Sum of electronic and zero-point Energies -1032.071084 Eh
Sum of electronic and thermal Energies -1032.046503 Eh
Sum of electronic and thermal Enthalpies -1032.045559 Eh
Sum of electronic and thermal Free Energies -1032.128008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4304 -0.1971 0.5984 0.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2084 -134.8219 -147.0198 -20.7299 -3.5615 8.6954

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