GENERAL INFO

Title: 000051944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -517.950419845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0005 0.0042 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5816 -56.8463 -56.8414 0.0030 -0.0162 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -517.950394397 Eh
Zero-point correction 0.194739 Eh
Thermal correction to Energy 0.209516 Eh
Thermal correction to Enthalpy 0.210460 Eh
Thermal correction to Gibbs Free Energy 0.153469 Eh
Sum of electronic and zero-point Energies -517.755656 Eh
Sum of electronic and thermal Energies -517.740878 Eh
Sum of electronic and thermal Enthalpies -517.739934 Eh
Sum of electronic and thermal Free Energies -517.796926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0047 0.0009 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5811 -56.8362 -56.8521 0.0167 -0.0015 0.0074

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