GENERAL INFO

Title: 000113624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -671.346438845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 -1.3392 -0.7913 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0988 -97.7347 -93.2433 -5.6569 -3.5183 10.3047

JOB |

Energies

Energy Value Units
SCF Done: -671.346445127 Eh
Zero-point correction 0.240552 Eh
Thermal correction to Energy 0.253823 Eh
Thermal correction to Enthalpy 0.254767 Eh
Thermal correction to Gibbs Free Energy 0.199338 Eh
Sum of electronic and zero-point Energies -671.105894 Eh
Sum of electronic and thermal Energies -671.092622 Eh
Sum of electronic and thermal Enthalpies -671.091678 Eh
Sum of electronic and thermal Free Energies -671.147107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1862 -1.4019 0.6720 1.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0520 -85.1728 -105.8957 -6.0477 2.6897 -1.8083

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