GENERAL INFO

Title: 000087089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57195
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: -914.445818137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5584 -0.3661 -1.0688 7.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8267 -132.3190 -112.4823 -0.5104 -4.2563 7.3425

JOB |

Energies

Energy Value Units
SCF Done: -914.445874211 Eh
Zero-point correction 0.319736 Eh
Thermal correction to Energy 0.339302 Eh
Thermal correction to Enthalpy 0.340246 Eh
Thermal correction to Gibbs Free Energy 0.270651 Eh
Sum of electronic and zero-point Energies -914.126138 Eh
Sum of electronic and thermal Energies -914.106573 Eh
Sum of electronic and thermal Enthalpies -914.105629 Eh
Sum of electronic and thermal Free Energies -914.175223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5001 -1.4253 0.3537 7.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9597 -109.9471 -134.4978 3.5096 -2.8104 0.3335

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