GENERAL INFO

Title: 000075062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -916.826681156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0008 -0.0065 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0541 -116.5179 -139.7978 -3.0797 0.3344 1.1805

JOB |

Energies

Energy Value Units
SCF Done: -916.826681020 Eh
Zero-point correction 0.362732 Eh
Thermal correction to Energy 0.385173 Eh
Thermal correction to Enthalpy 0.386117 Eh
Thermal correction to Gibbs Free Energy 0.308325 Eh
Sum of electronic and zero-point Energies -916.463949 Eh
Sum of electronic and thermal Energies -916.441508 Eh
Sum of electronic and thermal Enthalpies -916.440564 Eh
Sum of electronic and thermal Free Energies -916.518356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0004 0.0066 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0239 -116.4865 -139.8597 2.6162 0.0891 0.0097

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