GENERAL INFO

Title: 000238361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2
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: -688.537707141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2777 3.1768 -2.0324 5.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1567 -113.3782 -96.0756 -10.6849 6.8976 9.1227

JOB |

Energies

Energy Value Units
SCF Done: -688.537753027 Eh
Zero-point correction 0.248926 Eh
Thermal correction to Energy 0.263619 Eh
Thermal correction to Enthalpy 0.264563 Eh
Thermal correction to Gibbs Free Energy 0.204851 Eh
Sum of electronic and zero-point Energies -688.288827 Eh
Sum of electronic and thermal Energies -688.274134 Eh
Sum of electronic and thermal Enthalpies -688.273190 Eh
Sum of electronic and thermal Free Energies -688.332902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9152 -3.2871 2.5274 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5716 -113.3494 -97.9869 8.1145 -5.4598 10.8131

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