GENERAL INFO

Title: 000111718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1336.51896085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9602 -2.3314 3.8149 10.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1294 -119.2508 -168.7684 -19.6564 4.5698 3.8950

JOB |

Energies

Energy Value Units
SCF Done: -1336.51886961 Eh
Zero-point correction 0.484422 Eh
Thermal correction to Energy 0.514456 Eh
Thermal correction to Enthalpy 0.515400 Eh
Thermal correction to Gibbs Free Energy 0.421052 Eh
Sum of electronic and zero-point Energies -1336.034448 Eh
Sum of electronic and thermal Energies -1336.004414 Eh
Sum of electronic and thermal Enthalpies -1336.003469 Eh
Sum of electronic and thermal Free Energies -1336.097818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7405 -2.5063 -2.0200 9.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3777 -119.6740 -168.9146 20.4067 9.0287 -5.7303

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