GENERAL INFO

Title: 000072437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 O 4
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: -1256.66265250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5617 0.0480 0.5629 1.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8738 -149.9929 -143.8183 7.2976 32.1909 1.2174

JOB |

Energies

Energy Value Units
SCF Done: -1256.66263614 Eh
Zero-point correction 0.409007 Eh
Thermal correction to Energy 0.436613 Eh
Thermal correction to Enthalpy 0.437557 Eh
Thermal correction to Gibbs Free Energy 0.347582 Eh
Sum of electronic and zero-point Energies -1256.253629 Eh
Sum of electronic and thermal Energies -1256.226023 Eh
Sum of electronic and thermal Enthalpies -1256.225079 Eh
Sum of electronic and thermal Free Energies -1256.315054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6507 0.1501 -0.1064 1.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8032 -143.6177 -134.2819 -20.8078 25.4637 -10.5841

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