GENERAL INFO

Title: 000155766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1
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: -787.897730172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0182 1.9892 -0.1392 3.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2467 -105.2485 -116.1878 -8.9327 -4.0366 -5.1744

JOB |

Energies

Energy Value Units
SCF Done: -787.897691267 Eh
Zero-point correction 0.303311 Eh
Thermal correction to Energy 0.319325 Eh
Thermal correction to Enthalpy 0.320269 Eh
Thermal correction to Gibbs Free Energy 0.258919 Eh
Sum of electronic and zero-point Energies -787.594380 Eh
Sum of electronic and thermal Energies -787.578367 Eh
Sum of electronic and thermal Enthalpies -787.577422 Eh
Sum of electronic and thermal Free Energies -787.638772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1930 -1.6929 0.1750 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2515 -105.4880 -118.4095 7.1752 3.0207 -4.5410

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