GENERAL INFO

Title: 000003802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -970.959364905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9489 1.4783 -1.0294 4.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8960 -122.7534 -137.1873 -1.1455 0.9451 6.0602

JOB |

Energies

Energy Value Units
SCF Done: -970.959385442 Eh
Zero-point correction 0.361902 Eh
Thermal correction to Energy 0.381075 Eh
Thermal correction to Enthalpy 0.382020 Eh
Thermal correction to Gibbs Free Energy 0.314572 Eh
Sum of electronic and zero-point Energies -970.597484 Eh
Sum of electronic and thermal Energies -970.578310 Eh
Sum of electronic and thermal Enthalpies -970.577366 Eh
Sum of electronic and thermal Free Energies -970.644813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7253 1.9627 1.0543 4.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5885 -122.5865 -137.2111 0.0824 1.4723 -5.9402

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