GENERAL INFO

Title: 000298453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2
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: -611.235282392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1141 1.1815 -2.9266 3.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9014 -86.7872 -93.2355 15.8342 -7.3902 5.4577

JOB |

Energies

Energy Value Units
SCF Done: -611.235269291 Eh
Zero-point correction 0.214321 Eh
Thermal correction to Energy 0.227189 Eh
Thermal correction to Enthalpy 0.228133 Eh
Thermal correction to Gibbs Free Energy 0.175686 Eh
Sum of electronic and zero-point Energies -611.020948 Eh
Sum of electronic and thermal Energies -611.008080 Eh
Sum of electronic and thermal Enthalpies -611.007136 Eh
Sum of electronic and thermal Free Energies -611.059584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2927 1.1815 2.8521 3.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3340 -88.0565 -94.0833 -15.4563 -6.1555 -6.5559

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