GENERAL INFO

Title: 000129603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 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: -969.728249581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8638 0.8821 -1.6345 6.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1551 -134.5687 -129.3018 -11.9785 12.3569 -8.2453

JOB |

Energies

Energy Value Units
SCF Done: -969.728234902 Eh
Zero-point correction 0.340377 Eh
Thermal correction to Energy 0.359411 Eh
Thermal correction to Enthalpy 0.360356 Eh
Thermal correction to Gibbs Free Energy 0.290513 Eh
Sum of electronic and zero-point Energies -969.387858 Eh
Sum of electronic and thermal Energies -969.368823 Eh
Sum of electronic and thermal Enthalpies -969.367879 Eh
Sum of electronic and thermal Free Energies -969.437722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9248 1.6408 -0.1920 6.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6908 -121.9882 -140.5601 -17.8877 -2.9088 0.9027

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