GENERAL INFO

Title: 000069045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2
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: -843.193114281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 2.4590 -0.8905 2.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7506 -111.5565 -115.6801 0.7529 -0.8362 -2.9164

JOB |

Energies

Energy Value Units
SCF Done: -843.193116792 Eh
Zero-point correction 0.317752 Eh
Thermal correction to Energy 0.336366 Eh
Thermal correction to Enthalpy 0.337310 Eh
Thermal correction to Gibbs Free Energy 0.269347 Eh
Sum of electronic and zero-point Energies -842.875365 Eh
Sum of electronic and thermal Energies -842.856751 Eh
Sum of electronic and thermal Enthalpies -842.855807 Eh
Sum of electronic and thermal Free Energies -842.923769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -2.4735 -0.8496 2.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7580 -111.7133 -115.7892 0.7421 0.9457 2.7745

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