GENERAL INFO

Title: 000069192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42553
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: -612.412684580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4380 0.5626 0.6484 0.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4703 -81.9155 -85.2424 0.1473 -0.1466 4.8981

JOB |

Energies

Energy Value Units
SCF Done: -612.412833608 Eh
Zero-point correction 0.239100 Eh
Thermal correction to Energy 0.252068 Eh
Thermal correction to Enthalpy 0.253012 Eh
Thermal correction to Gibbs Free Energy 0.197684 Eh
Sum of electronic and zero-point Energies -612.173734 Eh
Sum of electronic and thermal Energies -612.160766 Eh
Sum of electronic and thermal Enthalpies -612.159821 Eh
Sum of electronic and thermal Free Energies -612.215150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4437 0.6704 -0.5313 0.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4622 -80.2221 -86.9726 -0.0390 -0.2491 -3.8697

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