GENERAL INFO

Title: 000103124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1149.37004850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9533 -0.5828 6.5324 14.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
146.7374 -159.2847 -136.6855 0.8530 -50.1147 -0.6996

JOB |

Energies

Energy Value Units
SCF Done: -1149.37001765 Eh
Zero-point correction 0.492490 Eh
Thermal correction to Energy 0.521040 Eh
Thermal correction to Enthalpy 0.521984 Eh
Thermal correction to Gibbs Free Energy 0.431259 Eh
Sum of electronic and zero-point Energies -1148.877528 Eh
Sum of electronic and thermal Energies -1148.848978 Eh
Sum of electronic and thermal Enthalpies -1148.848034 Eh
Sum of electronic and thermal Free Energies -1148.938759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4769 5.4870 1.4041 14.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
151.9657 -141.7158 -158.8933 -36.1479 -7.5700 1.6581

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