GENERAL INFO

Title: 000104672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -459.049028668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9790 1.9183 -0.2092 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8068 -57.1807 -69.8847 3.2887 -2.1335 -1.3145

JOB |

Energies

Energy Value Units
SCF Done: -459.049045442 Eh
Zero-point correction 0.195649 Eh
Thermal correction to Energy 0.205067 Eh
Thermal correction to Enthalpy 0.206011 Eh
Thermal correction to Gibbs Free Energy 0.161686 Eh
Sum of electronic and zero-point Energies -458.853397 Eh
Sum of electronic and thermal Energies -458.843979 Eh
Sum of electronic and thermal Enthalpies -458.843034 Eh
Sum of electronic and thermal Free Energies -458.887360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9106 1.9507 0.2186 2.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6797 -57.6680 -69.8916 -3.4536 -2.1409 1.2639

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