GENERAL INFO

Title: 000131725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75061
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: -1107.68775477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3054 -1.4433 0.0614 1.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1493 -151.5717 -149.9807 -6.0379 -1.9546 -1.6386

JOB |

Energies

Energy Value Units
SCF Done: -1107.68774068 Eh
Zero-point correction 0.428978 Eh
Thermal correction to Energy 0.451897 Eh
Thermal correction to Enthalpy 0.452841 Eh
Thermal correction to Gibbs Free Energy 0.376411 Eh
Sum of electronic and zero-point Energies -1107.258763 Eh
Sum of electronic and thermal Energies -1107.235844 Eh
Sum of electronic and thermal Enthalpies -1107.234900 Eh
Sum of electronic and thermal Free Energies -1107.311330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3200 1.4284 -0.0908 1.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7498 -151.9634 -149.8866 5.7888 1.9475 -1.5768

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