GENERAL INFO

Title: 000033792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21634
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: -671.356869134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5563 1.3051 0.7118 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2235 -92.4692 -100.4159 -0.7415 -1.1893 9.0182

JOB |

Energies

Energy Value Units
SCF Done: -671.356887591 Eh
Zero-point correction 0.239539 Eh
Thermal correction to Energy 0.252994 Eh
Thermal correction to Enthalpy 0.253939 Eh
Thermal correction to Gibbs Free Energy 0.198013 Eh
Sum of electronic and zero-point Energies -671.117349 Eh
Sum of electronic and thermal Energies -671.103893 Eh
Sum of electronic and thermal Enthalpies -671.102949 Eh
Sum of electronic and thermal Free Energies -671.158874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5393 1.5020 -0.0703 2.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3666 -86.6351 -106.3073 -1.2511 -0.1339 0.2901

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