GENERAL INFO

Title: 000185669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110957
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: -459.013747048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0666 -2.9941 0.8039 3.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9966 -67.1867 -64.4516 4.4166 -1.4996 -3.3563

JOB |

Energies

Energy Value Units
SCF Done: -459.013728116 Eh
Zero-point correction 0.191379 Eh
Thermal correction to Energy 0.202442 Eh
Thermal correction to Enthalpy 0.203386 Eh
Thermal correction to Gibbs Free Energy 0.154475 Eh
Sum of electronic and zero-point Energies -458.822349 Eh
Sum of electronic and thermal Energies -458.811286 Eh
Sum of electronic and thermal Enthalpies -458.810342 Eh
Sum of electronic and thermal Free Energies -458.859253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0925 2.9705 0.8560 3.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2134 -63.6346 -68.3488 -4.0728 -0.3745 -3.0427

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