GENERAL INFO

Title: 000200127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -611.262108173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3014 2.5072 -1.3504 3.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8271 -76.4708 -91.7133 0.4935 -0.9338 1.0024

JOB |

Energies

Energy Value Units
SCF Done: -611.262096438 Eh
Zero-point correction 0.216223 Eh
Thermal correction to Energy 0.228713 Eh
Thermal correction to Enthalpy 0.229658 Eh
Thermal correction to Gibbs Free Energy 0.176163 Eh
Sum of electronic and zero-point Energies -611.045874 Eh
Sum of electronic and thermal Energies -611.033383 Eh
Sum of electronic and thermal Enthalpies -611.032439 Eh
Sum of electronic and thermal Free Energies -611.085933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3417 -2.3332 1.6005 3.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8233 -76.5496 -91.9357 -0.4432 1.0428 -0.4151

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