GENERAL INFO

Title: 000036698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -650.499011500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7436 -0.8696 0.3576 1.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4828 -89.4013 -94.5527 3.6547 -5.1988 -3.5808

JOB |

Energies

Energy Value Units
SCF Done: -650.499023354 Eh
Zero-point correction 0.246138 Eh
Thermal correction to Energy 0.259102 Eh
Thermal correction to Enthalpy 0.260047 Eh
Thermal correction to Gibbs Free Energy 0.206805 Eh
Sum of electronic and zero-point Energies -650.252886 Eh
Sum of electronic and thermal Energies -650.239921 Eh
Sum of electronic and thermal Enthalpies -650.238977 Eh
Sum of electronic and thermal Free Energies -650.292218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7399 -0.8876 -0.3308 1.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5369 -89.2853 -94.6632 -3.7941 -5.0907 3.4670

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