GENERAL INFO

Title: 000066127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -786.744815803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0269 -1.9079 0.0169 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3699 -105.0331 -123.4614 3.2366 0.0469 -0.1536

JOB |

Energies

Energy Value Units
SCF Done: -786.744822081 Eh
Zero-point correction 0.279513 Eh
Thermal correction to Energy 0.295268 Eh
Thermal correction to Enthalpy 0.296212 Eh
Thermal correction to Gibbs Free Energy 0.236854 Eh
Sum of electronic and zero-point Energies -786.465309 Eh
Sum of electronic and thermal Energies -786.449554 Eh
Sum of electronic and thermal Enthalpies -786.448610 Eh
Sum of electronic and thermal Free Energies -786.507968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 -1.9078 0.0001 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3359 -105.1087 -123.4630 2.9855 0.0015 0.0017

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