GENERAL INFO

Title: 000081061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -612.465349031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0004 -1.6110 1.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4464 -69.4032 -90.0830 -10.0369 -0.0047 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -612.465371924 Eh
Zero-point correction 0.238272 Eh
Thermal correction to Energy 0.252131 Eh
Thermal correction to Enthalpy 0.253076 Eh
Thermal correction to Gibbs Free Energy 0.196597 Eh
Sum of electronic and zero-point Energies -612.227100 Eh
Sum of electronic and thermal Energies -612.213241 Eh
Sum of electronic and thermal Enthalpies -612.212296 Eh
Sum of electronic and thermal Free Energies -612.268775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0005 1.6099 1.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7700 -72.0795 -90.1778 11.9117 -0.0048 -0.0053

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