GENERAL INFO

Title: 000280326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2
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: -843.211712306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6853 -4.1684 -0.0803 4.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4792 -104.4814 -131.7791 -0.4944 -1.2382 -0.5145

JOB |

Energies

Energy Value Units
SCF Done: -843.211728984 Eh
Zero-point correction 0.319032 Eh
Thermal correction to Energy 0.336818 Eh
Thermal correction to Enthalpy 0.337762 Eh
Thermal correction to Gibbs Free Energy 0.271201 Eh
Sum of electronic and zero-point Energies -842.892697 Eh
Sum of electronic and thermal Energies -842.874911 Eh
Sum of electronic and thermal Enthalpies -842.873967 Eh
Sum of electronic and thermal Free Energies -842.940528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1234 4.2193 0.1824 4.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4967 -105.5230 -131.6379 0.6074 -0.7835 1.9851

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