GENERAL INFO

Title: 000129705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67019
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: -612.369327574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0300 0.5254 0.7024 2.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3884 -81.8638 -87.7853 -1.6524 2.7743 -2.6137

JOB |

Energies

Energy Value Units
SCF Done: -612.369340326 Eh
Zero-point correction 0.235832 Eh
Thermal correction to Energy 0.250003 Eh
Thermal correction to Enthalpy 0.250947 Eh
Thermal correction to Gibbs Free Energy 0.194202 Eh
Sum of electronic and zero-point Energies -612.133508 Eh
Sum of electronic and thermal Energies -612.119338 Eh
Sum of electronic and thermal Enthalpies -612.118393 Eh
Sum of electronic and thermal Free Energies -612.175138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0548 0.1041 -0.8111 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7009 -80.7571 -88.9158 2.5431 1.5825 -0.6091

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