GENERAL INFO

Title: 000087106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57159
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: -914.455194389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5734 0.9277 -0.1446 8.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2782 -109.7048 -135.6344 5.1247 -0.6885 0.2055

JOB |

Energies

Energy Value Units
SCF Done: -914.455160243 Eh
Zero-point correction 0.319730 Eh
Thermal correction to Energy 0.339601 Eh
Thermal correction to Enthalpy 0.340545 Eh
Thermal correction to Gibbs Free Energy 0.269843 Eh
Sum of electronic and zero-point Energies -914.135430 Eh
Sum of electronic and thermal Energies -914.115559 Eh
Sum of electronic and thermal Enthalpies -914.114615 Eh
Sum of electronic and thermal Free Energies -914.185317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5273 -1.2897 0.0128 8.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6572 -109.2748 -135.6505 -5.1646 0.1225 -0.0113

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