GENERAL INFO

Title: 000242508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2
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: -536.311605356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5622 5.1402 -1.9921 5.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5871 -91.9318 -73.2525 13.2412 -0.8629 2.3548

JOB |

Energies

Energy Value Units
SCF Done: -536.311558769 Eh
Zero-point correction 0.224156 Eh
Thermal correction to Energy 0.237469 Eh
Thermal correction to Enthalpy 0.238413 Eh
Thermal correction to Gibbs Free Energy 0.182026 Eh
Sum of electronic and zero-point Energies -536.087402 Eh
Sum of electronic and thermal Energies -536.074090 Eh
Sum of electronic and thermal Enthalpies -536.073145 Eh
Sum of electronic and thermal Free Energies -536.129532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 -4.9889 2.3556 5.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7042 -92.2984 -73.9120 -14.0051 2.2001 4.2424

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