GENERAL INFO

Title: 000100445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 O 2
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: -1121.30024308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9222 -3.6236 -3.0335 5.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8869 -131.8826 -142.9846 -2.7768 16.0436 6.8784

JOB |

Energies

Energy Value Units
SCF Done: -1121.30022273 Eh
Zero-point correction 0.369219 Eh
Thermal correction to Energy 0.392979 Eh
Thermal correction to Enthalpy 0.393923 Eh
Thermal correction to Gibbs Free Energy 0.310804 Eh
Sum of electronic and zero-point Energies -1120.931004 Eh
Sum of electronic and thermal Energies -1120.907244 Eh
Sum of electronic and thermal Enthalpies -1120.906300 Eh
Sum of electronic and thermal Free Energies -1120.989418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9154 -3.4460 -3.2382 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4390 -132.8198 -141.8078 -4.3243 15.3696 7.4250

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