GENERAL INFO

Title: 000085224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -420.969055658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0688 0.4352 0.0269 1.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6751 -61.8954 -61.4672 -6.1001 -0.4916 2.0068

JOB |

Energies

Energy Value Units
SCF Done: -420.969062207 Eh
Zero-point correction 0.185200 Eh
Thermal correction to Energy 0.195503 Eh
Thermal correction to Enthalpy 0.196447 Eh
Thermal correction to Gibbs Free Energy 0.148850 Eh
Sum of electronic and zero-point Energies -420.783862 Eh
Sum of electronic and thermal Energies -420.773559 Eh
Sum of electronic and thermal Enthalpies -420.772615 Eh
Sum of electronic and thermal Free Energies -420.820212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0604 0.4560 0.0112 1.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2474 -61.5636 -61.6080 -6.0658 -0.2427 2.0208

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