GENERAL INFO

Title: 000170728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102250
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: -651.733011053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9600 -0.0115 0.5650 4.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7669 -84.8299 -102.2935 0.0053 0.0268 0.0952

JOB |

Energies

Energy Value Units
SCF Done: -651.733000760 Eh
Zero-point correction 0.266940 Eh
Thermal correction to Energy 0.280965 Eh
Thermal correction to Enthalpy 0.281909 Eh
Thermal correction to Gibbs Free Energy 0.227374 Eh
Sum of electronic and zero-point Energies -651.466060 Eh
Sum of electronic and thermal Energies -651.452036 Eh
Sum of electronic and thermal Enthalpies -651.451092 Eh
Sum of electronic and thermal Free Energies -651.505627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8647 0.0000 1.0287 3.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1055 -84.8282 -101.9986 0.0011 2.1157 0.0002

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