GENERAL INFO

Title: 000149802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 5 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: -1428.58271011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3992 -2.6375 1.3878 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2610 -153.9016 -186.8485 -17.2624 -23.7402 -5.2762

JOB |

Energies

Energy Value Units
SCF Done: -1428.58271071 Eh
Zero-point correction 0.489957 Eh
Thermal correction to Energy 0.521262 Eh
Thermal correction to Enthalpy 0.522206 Eh
Thermal correction to Gibbs Free Energy 0.422995 Eh
Sum of electronic and zero-point Energies -1428.092754 Eh
Sum of electronic and thermal Energies -1428.061449 Eh
Sum of electronic and thermal Enthalpies -1428.060505 Eh
Sum of electronic and thermal Free Energies -1428.159715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4081 -2.6198 -1.4059 3.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8353 -155.2541 -187.1129 16.9372 -23.7069 5.2719

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