GENERAL INFO

Title: 000173741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107513
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: -420.957877774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0985 0.1290 -0.0232 0.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7718 -53.9181 -63.3617 3.6341 0.1248 0.0477

JOB |

Energies

Energy Value Units
SCF Done: -420.957898805 Eh
Zero-point correction 0.185678 Eh
Thermal correction to Energy 0.196420 Eh
Thermal correction to Enthalpy 0.197364 Eh
Thermal correction to Gibbs Free Energy 0.149723 Eh
Sum of electronic and zero-point Energies -420.772220 Eh
Sum of electronic and thermal Energies -420.761479 Eh
Sum of electronic and thermal Enthalpies -420.760535 Eh
Sum of electronic and thermal Free Energies -420.808176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0951 -0.1312 0.0245 0.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9327 -53.7416 -63.3616 -3.5717 0.0127 0.0239

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