GENERAL INFO

Title: 000010389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7634
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: -650.475069343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0043 -0.0027 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5298 -99.7900 -85.1193 0.8056 0.6186 0.2005

JOB |

Energies

Energy Value Units
SCF Done: -650.475077547 Eh
Zero-point correction 0.240370 Eh
Thermal correction to Energy 0.253559 Eh
Thermal correction to Enthalpy 0.254503 Eh
Thermal correction to Gibbs Free Energy 0.199165 Eh
Sum of electronic and zero-point Energies -650.234708 Eh
Sum of electronic and thermal Energies -650.221519 Eh
Sum of electronic and thermal Enthalpies -650.220575 Eh
Sum of electronic and thermal Free Energies -650.275913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0027 0.0043 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5185 -85.1281 -99.7925 0.3652 -0.8023 -0.0087

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