GENERAL INFO

Title: 000206828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2
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: -574.381921662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7866 -1.0804 -0.7447 3.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3745 -73.0191 -89.2311 0.8146 1.7928 -0.0506

JOB |

Energies

Energy Value Units
SCF Done: -574.381936091 Eh
Zero-point correction 0.234726 Eh
Thermal correction to Energy 0.246025 Eh
Thermal correction to Enthalpy 0.246969 Eh
Thermal correction to Gibbs Free Energy 0.197970 Eh
Sum of electronic and zero-point Energies -574.147210 Eh
Sum of electronic and thermal Energies -574.135911 Eh
Sum of electronic and thermal Enthalpies -574.134967 Eh
Sum of electronic and thermal Free Energies -574.183966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7700 1.1502 0.7017 3.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2345 -73.0002 -89.2736 -0.6575 -1.5064 -0.3818

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