GENERAL INFO

Title: 000193110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4
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: -840.754810867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.1404 0.0085 0.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4972 -89.1197 -130.6149 -0.2252 8.5184 0.2423

JOB |

Energies

Energy Value Units
SCF Done: -840.754814305 Eh
Zero-point correction 0.353966 Eh
Thermal correction to Energy 0.374949 Eh
Thermal correction to Enthalpy 0.375894 Eh
Thermal correction to Gibbs Free Energy 0.302710 Eh
Sum of electronic and zero-point Energies -840.400848 Eh
Sum of electronic and thermal Energies -840.379865 Eh
Sum of electronic and thermal Enthalpies -840.378921 Eh
Sum of electronic and thermal Free Energies -840.452104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.1404 -0.0079 0.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4562 -89.1026 -130.6604 -0.0331 8.4408 0.0599

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