GENERAL INFO

Title: 000135692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68811
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: -1428.44203375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7040 3.3796 -2.1866 4.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0843 -193.1739 -177.1096 -14.9754 12.8960 2.7356

JOB |

Energies

Energy Value Units
SCF Done: -1428.44190618 Eh
Zero-point correction 0.488092 Eh
Thermal correction to Energy 0.518707 Eh
Thermal correction to Enthalpy 0.519651 Eh
Thermal correction to Gibbs Free Energy 0.424552 Eh
Sum of electronic and zero-point Energies -1427.953814 Eh
Sum of electronic and thermal Energies -1427.923199 Eh
Sum of electronic and thermal Enthalpies -1427.922255 Eh
Sum of electronic and thermal Free Energies -1428.017355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5234 -4.0645 -0.5102 4.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1266 -192.5162 -178.7429 -17.3091 -2.3001 3.4997

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