GENERAL INFO

Title: 000135746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68718
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: -914.499062601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6302 -0.8058 0.4941 2.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2197 -122.0987 -133.9065 3.0856 -1.2089 -1.6716

JOB |

Energies

Energy Value Units
SCF Done: -914.499018149 Eh
Zero-point correction 0.322662 Eh
Thermal correction to Energy 0.341224 Eh
Thermal correction to Enthalpy 0.342168 Eh
Thermal correction to Gibbs Free Energy 0.274357 Eh
Sum of electronic and zero-point Energies -914.176356 Eh
Sum of electronic and thermal Energies -914.157794 Eh
Sum of electronic and thermal Enthalpies -914.156850 Eh
Sum of electronic and thermal Free Energies -914.224661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6895 -0.5554 0.5178 2.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8676 -121.3659 -134.0080 4.9531 -0.6605 -1.3719

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