GENERAL INFO

Title: 000034837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 6
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: -1027.47413558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9266 -1.5007 0.6615 1.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7695 -127.6491 -137.5623 -0.7426 -0.2605 -10.2570

JOB |

Energies

Energy Value Units
SCF Done: -1027.47427680 Eh
Zero-point correction 0.403526 Eh
Thermal correction to Energy 0.424591 Eh
Thermal correction to Enthalpy 0.425536 Eh
Thermal correction to Gibbs Free Energy 0.351542 Eh
Sum of electronic and zero-point Energies -1027.070751 Eh
Sum of electronic and thermal Energies -1027.049685 Eh
Sum of electronic and thermal Enthalpies -1027.048741 Eh
Sum of electronic and thermal Free Energies -1027.122735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9577 1.5013 0.6147 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0016 -125.3900 -139.2914 -1.2063 1.8582 8.8723

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