GENERAL INFO

Title: 000219842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5
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: -893.680045101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5730 -1.1552 -0.0136 3.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5140 -116.6984 -129.4331 8.3175 0.1328 0.1140

JOB |

Energies

Energy Value Units
SCF Done: -893.680048513 Eh
Zero-point correction 0.325185 Eh
Thermal correction to Energy 0.344714 Eh
Thermal correction to Enthalpy 0.345658 Eh
Thermal correction to Gibbs Free Energy 0.277012 Eh
Sum of electronic and zero-point Energies -893.354864 Eh
Sum of electronic and thermal Energies -893.335334 Eh
Sum of electronic and thermal Enthalpies -893.334390 Eh
Sum of electronic and thermal Free Energies -893.403037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5675 -1.1721 0.0018 3.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9109 -116.5042 -129.4343 -8.3331 0.0031 0.0141

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