GENERAL INFO

Title: 000100143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5 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: -1389.10198912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6410 -3.0679 0.1001 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7335 -170.1560 -175.1719 -4.6648 -1.2874 8.7429

JOB |

Energies

Energy Value Units
SCF Done: -1389.10195037 Eh
Zero-point correction 0.446890 Eh
Thermal correction to Energy 0.475929 Eh
Thermal correction to Enthalpy 0.476873 Eh
Thermal correction to Gibbs Free Energy 0.381986 Eh
Sum of electronic and zero-point Energies -1388.655060 Eh
Sum of electronic and thermal Energies -1388.626022 Eh
Sum of electronic and thermal Enthalpies -1388.625078 Eh
Sum of electronic and thermal Free Energies -1388.719964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 -3.0395 0.4652 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5701 -167.9031 -177.0798 -5.1041 -1.0305 7.9200

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