GENERAL INFO

Title: 000241716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2
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: -457.791992211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8641 -4.6264 0.5720 5.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6047 -71.6539 -61.1503 -4.2533 3.1738 2.1678

JOB |

Energies

Energy Value Units
SCF Done: -457.792038760 Eh
Zero-point correction 0.170668 Eh
Thermal correction to Energy 0.179899 Eh
Thermal correction to Enthalpy 0.180844 Eh
Thermal correction to Gibbs Free Energy 0.136054 Eh
Sum of electronic and zero-point Energies -457.621371 Eh
Sum of electronic and thermal Energies -457.612139 Eh
Sum of electronic and thermal Enthalpies -457.611195 Eh
Sum of electronic and thermal Free Energies -457.655985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3101 -4.4161 0.6053 5.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0559 -73.5458 -60.9871 -4.9337 2.3104 2.3349

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