GENERAL INFO

Title: 000241508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146441
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: -459.040689719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7255 -0.6345 0.0455 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1670 -55.4467 -71.1283 -0.8355 -0.2219 1.3122

JOB |

Energies

Energy Value Units
SCF Done: -459.040695292 Eh
Zero-point correction 0.193995 Eh
Thermal correction to Energy 0.204158 Eh
Thermal correction to Enthalpy 0.205102 Eh
Thermal correction to Gibbs Free Energy 0.158332 Eh
Sum of electronic and zero-point Energies -458.846700 Eh
Sum of electronic and thermal Energies -458.836538 Eh
Sum of electronic and thermal Enthalpies -458.835593 Eh
Sum of electronic and thermal Free Energies -458.882363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7150 -0.6753 0.0806 2.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3287 -55.4433 -71.1895 -0.9397 -0.2890 0.8554

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