GENERAL INFO

Title: 000100679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81356
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: -1121.31868507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3499 4.0520 -0.0291 4.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8543 -127.2311 -152.1572 13.2302 0.8568 -1.2983

JOB |

Energies

Energy Value Units
SCF Done: -1121.31869871 Eh
Zero-point correction 0.367767 Eh
Thermal correction to Energy 0.392334 Eh
Thermal correction to Enthalpy 0.393278 Eh
Thermal correction to Gibbs Free Energy 0.310961 Eh
Sum of electronic and zero-point Energies -1120.950932 Eh
Sum of electronic and thermal Energies -1120.926364 Eh
Sum of electronic and thermal Enthalpies -1120.925420 Eh
Sum of electronic and thermal Free Energies -1121.007737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3449 -4.0482 0.2341 4.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2518 -126.9361 -152.2492 12.5753 -1.6277 -0.1023

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