GENERAL INFO

Title: 000287892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2
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: -535.133724157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 0.0000 -1.6535 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9567 -77.1192 -79.5559 0.0009 0.7156 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -535.133724329 Eh
Zero-point correction 0.202510 Eh
Thermal correction to Energy 0.213906 Eh
Thermal correction to Enthalpy 0.214851 Eh
Thermal correction to Gibbs Free Energy 0.165792 Eh
Sum of electronic and zero-point Energies -534.931214 Eh
Sum of electronic and thermal Energies -534.919818 Eh
Sum of electronic and thermal Enthalpies -534.918874 Eh
Sum of electronic and thermal Free Energies -534.967933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3394 0.0000 1.6568 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4851 -77.1192 -79.7519 0.0000 -0.4151 0.0000

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