GENERAL INFO

Title: 000203468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -610.394405708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 2.4223 1.0029 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1291 -75.5720 -73.1547 -5.0430 -3.6843 2.2111

JOB |

Energies

Energy Value Units
SCF Done: -610.394346559 Eh
Zero-point correction 0.205756 Eh
Thermal correction to Energy 0.217182 Eh
Thermal correction to Enthalpy 0.218126 Eh
Thermal correction to Gibbs Free Energy 0.167527 Eh
Sum of electronic and zero-point Energies -610.188591 Eh
Sum of electronic and thermal Energies -610.177165 Eh
Sum of electronic and thermal Enthalpies -610.176221 Eh
Sum of electronic and thermal Free Energies -610.226819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5678 2.2310 -0.6538 2.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9080 -70.6901 -77.5178 -6.2498 1.2974 0.9713

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