GENERAL INFO

Title: 000052383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2
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: -535.015873889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9987 -1.1000 -1.5278 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8126 -88.4578 -72.8010 -1.7860 7.5001 -0.2756

JOB |

Energies

Energy Value Units
SCF Done: -535.015908377 Eh
Zero-point correction 0.200888 Eh
Thermal correction to Energy 0.212971 Eh
Thermal correction to Enthalpy 0.213915 Eh
Thermal correction to Gibbs Free Energy 0.161730 Eh
Sum of electronic and zero-point Energies -534.815021 Eh
Sum of electronic and thermal Energies -534.802938 Eh
Sum of electronic and thermal Enthalpies -534.801993 Eh
Sum of electronic and thermal Free Energies -534.854179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9956 -1.1452 -1.5045 5.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0455 -88.4359 -72.8768 -1.3423 8.0018 0.2248

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