GENERAL INFO

Title: 000267203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2
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: -650.468939274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9562 -0.0650 0.1067 0.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3054 -99.0606 -85.9234 -1.1929 -0.0654 4.2138

JOB |

Energies

Energy Value Units
SCF Done: -650.468919520 Eh
Zero-point correction 0.242105 Eh
Thermal correction to Energy 0.256242 Eh
Thermal correction to Enthalpy 0.257187 Eh
Thermal correction to Gibbs Free Energy 0.199276 Eh
Sum of electronic and zero-point Energies -650.226814 Eh
Sum of electronic and thermal Energies -650.212677 Eh
Sum of electronic and thermal Enthalpies -650.211733 Eh
Sum of electronic and thermal Free Energies -650.269644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9575 -0.0698 0.0890 0.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5047 -84.7533 -100.2443 0.0683 -1.0906 0.8490

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