GENERAL INFO

Title: 000058574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 4 O 3
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: -1260.09957509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8591 2.8133 1.8949 12.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7116 -155.7603 -164.4126 23.6175 15.7780 5.1103

JOB |

Energies

Energy Value Units
SCF Done: -1260.09949510 Eh
Zero-point correction 0.465464 Eh
Thermal correction to Energy 0.490559 Eh
Thermal correction to Enthalpy 0.491503 Eh
Thermal correction to Gibbs Free Energy 0.408318 Eh
Sum of electronic and zero-point Energies -1259.634031 Eh
Sum of electronic and thermal Energies -1259.608936 Eh
Sum of electronic and thermal Enthalpies -1259.607992 Eh
Sum of electronic and thermal Free Energies -1259.691177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8905 3.2703 0.2209 12.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6902 -153.7449 -167.0868 28.0371 6.9899 -0.7701

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