GENERAL INFO

Title: 000009432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -651.724190094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5682 -4.3966 -0.0005 4.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2738 -88.0632 -99.2123 3.3219 0.2897 0.2865

JOB |

Energies

Energy Value Units
SCF Done: -651.724198629 Eh
Zero-point correction 0.268155 Eh
Thermal correction to Energy 0.282019 Eh
Thermal correction to Enthalpy 0.282963 Eh
Thermal correction to Gibbs Free Energy 0.227885 Eh
Sum of electronic and zero-point Energies -651.456044 Eh
Sum of electronic and thermal Energies -651.442180 Eh
Sum of electronic and thermal Enthalpies -651.441236 Eh
Sum of electronic and thermal Free Energies -651.496313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7364 -4.3713 0.0024 4.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9826 -89.1055 -99.2150 -3.0091 -0.0643 -0.0767

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