GENERAL INFO

Title: 000261896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2
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: -459.018732153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3482 0.0825 0.0015 0.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7274 -61.5628 -68.2231 5.1328 0.2160 0.1691

JOB |

Energies

Energy Value Units
SCF Done: -459.018704965 Eh
Zero-point correction 0.192787 Eh
Thermal correction to Energy 0.202235 Eh
Thermal correction to Enthalpy 0.203179 Eh
Thermal correction to Gibbs Free Energy 0.157607 Eh
Sum of electronic and zero-point Energies -458.825918 Eh
Sum of electronic and thermal Energies -458.816470 Eh
Sum of electronic and thermal Enthalpies -458.815526 Eh
Sum of electronic and thermal Free Energies -458.861098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 -0.0676 0.0044 0.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3399 -61.9881 -68.2282 -4.9611 -0.0005 0.0090

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