GENERAL INFO

Title: 000209088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123096
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: -650.536961773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1498 -1.6676 0.0005 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0843 -76.3866 -99.0820 3.2935 0.0001 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -650.536968908 Eh
Zero-point correction 0.243247 Eh
Thermal correction to Energy 0.255815 Eh
Thermal correction to Enthalpy 0.256760 Eh
Thermal correction to Gibbs Free Energy 0.204663 Eh
Sum of electronic and zero-point Energies -650.293721 Eh
Sum of electronic and thermal Energies -650.281153 Eh
Sum of electronic and thermal Enthalpies -650.280209 Eh
Sum of electronic and thermal Free Energies -650.332306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1968 1.6052 0.0005 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6170 -76.7778 -99.0817 3.8218 -0.0004 0.0021

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