GENERAL INFO

Title: 000147807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -914.482315391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2706 -0.2895 0.6510 3.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7827 -118.5490 -133.9509 -2.0547 -1.1387 0.1038

JOB |

Energies

Energy Value Units
SCF Done: -914.482365238 Eh
Zero-point correction 0.322812 Eh
Thermal correction to Energy 0.340370 Eh
Thermal correction to Enthalpy 0.341314 Eh
Thermal correction to Gibbs Free Energy 0.277193 Eh
Sum of electronic and zero-point Energies -914.159553 Eh
Sum of electronic and thermal Energies -914.141996 Eh
Sum of electronic and thermal Enthalpies -914.141052 Eh
Sum of electronic and thermal Free Energies -914.205172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2975 0.0914 0.5671 3.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2129 -118.0112 -133.9967 -2.9979 -0.4226 -0.2763

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