GENERAL INFO

Title: 000131497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 5 O 5
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: -1501.37696138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3964 -0.6026 2.7320 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2288 -191.5141 -195.1972 -16.9837 -14.2872 16.4461

JOB |

Energies

Energy Value Units
SCF Done: -1501.37702904 Eh
Zero-point correction 0.452797 Eh
Thermal correction to Energy 0.481614 Eh
Thermal correction to Enthalpy 0.482558 Eh
Thermal correction to Gibbs Free Energy 0.390561 Eh
Sum of electronic and zero-point Energies -1500.924232 Eh
Sum of electronic and thermal Energies -1500.895416 Eh
Sum of electronic and thermal Enthalpies -1500.894471 Eh
Sum of electronic and thermal Free Energies -1500.986468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3219 1.0123 2.6749 3.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4518 -196.0211 -196.6270 -8.6579 15.3515 -13.1619

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