GENERAL INFO

Title: 000294543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2
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: -805.129943657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 -3.6870 0.0002 3.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4629 -112.1777 -108.3255 -7.3732 -0.0035 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -805.129943153 Eh
Zero-point correction 0.311093 Eh
Thermal correction to Energy 0.327304 Eh
Thermal correction to Enthalpy 0.328248 Eh
Thermal correction to Gibbs Free Energy 0.265470 Eh
Sum of electronic and zero-point Energies -804.818851 Eh
Sum of electronic and thermal Energies -804.802639 Eh
Sum of electronic and thermal Enthalpies -804.801695 Eh
Sum of electronic and thermal Free Energies -804.864474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5156 -3.6886 -0.0002 3.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2891 -112.4577 -108.3255 6.9200 -0.0036 0.0043

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