GENERAL INFO

Title: 000165550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -842.425945264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8922 0.1334 -0.0004 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7897 -85.4707 -125.6442 -2.5604 -0.1121 0.2864

JOB |

Energies

Energy Value Units
SCF Done: -842.425951367 Eh
Zero-point correction 0.313209 Eh
Thermal correction to Energy 0.328701 Eh
Thermal correction to Enthalpy 0.329645 Eh
Thermal correction to Gibbs Free Energy 0.270772 Eh
Sum of electronic and zero-point Energies -842.112742 Eh
Sum of electronic and thermal Energies -842.097251 Eh
Sum of electronic and thermal Enthalpies -842.096306 Eh
Sum of electronic and thermal Free Energies -842.155180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2696 0.2983 -0.0044 2.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5010 -85.4178 -125.6397 2.9033 -0.1525 -0.5175

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