GENERAL INFO

Title: 000188942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 6
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: -1025.04637653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3144 0.6287 -3.8968 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2158 -138.0025 -137.3898 -4.4363 5.4351 -0.0362

JOB |

Energies

Energy Value Units
SCF Done: -1025.04635534 Eh
Zero-point correction 0.357518 Eh
Thermal correction to Energy 0.377586 Eh
Thermal correction to Enthalpy 0.378530 Eh
Thermal correction to Gibbs Free Energy 0.304889 Eh
Sum of electronic and zero-point Energies -1024.688838 Eh
Sum of electronic and thermal Energies -1024.668769 Eh
Sum of electronic and thermal Enthalpies -1024.667825 Eh
Sum of electronic and thermal Free Energies -1024.741467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2561 1.1053 3.8087 4.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1085 -138.0243 -137.7861 4.9950 5.0706 0.1109

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