GENERAL INFO

Title: 000159108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1045.22717563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7739 4.7909 0.5710 4.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7941 -121.5964 -138.2930 6.3262 -2.1459 2.1823

JOB |

Energies

Energy Value Units
SCF Done: -1045.22717745 Eh
Zero-point correction 0.357637 Eh
Thermal correction to Energy 0.379567 Eh
Thermal correction to Enthalpy 0.380512 Eh
Thermal correction to Gibbs Free Energy 0.306698 Eh
Sum of electronic and zero-point Energies -1044.869540 Eh
Sum of electronic and thermal Energies -1044.847610 Eh
Sum of electronic and thermal Enthalpies -1044.846666 Eh
Sum of electronic and thermal Free Energies -1044.920480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4388 4.6200 0.6782 4.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9322 -124.8405 -138.2153 7.9823 -1.7067 2.7671

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