GENERAL INFO

Title: 000123775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 5 O 1
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: -1279.23091819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4629 -7.0442 1.4926 7.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4680 -153.4271 -182.2427 1.2027 1.9210 1.6619

JOB |

Energies

Energy Value Units
SCF Done: -1279.23095185 Eh
Zero-point correction 0.491511 Eh
Thermal correction to Energy 0.518288 Eh
Thermal correction to Enthalpy 0.519232 Eh
Thermal correction to Gibbs Free Energy 0.429721 Eh
Sum of electronic and zero-point Energies -1278.739441 Eh
Sum of electronic and thermal Energies -1278.712664 Eh
Sum of electronic and thermal Enthalpies -1278.711720 Eh
Sum of electronic and thermal Free Energies -1278.801230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5223 -6.8496 2.1253 7.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5984 -153.3419 -181.9417 1.8554 0.4825 -3.1890

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