GENERAL INFO

Title: 000179454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110075
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: -535.135707892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1500 -0.3652 1.3046 4.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2258 -72.6585 -75.8847 -1.1002 6.6193 3.6367

JOB |

Energies

Energy Value Units
SCF Done: -535.135730813 Eh
Zero-point correction 0.204078 Eh
Thermal correction to Energy 0.215427 Eh
Thermal correction to Enthalpy 0.216371 Eh
Thermal correction to Gibbs Free Energy 0.165678 Eh
Sum of electronic and zero-point Energies -534.931653 Eh
Sum of electronic and thermal Energies -534.920304 Eh
Sum of electronic and thermal Enthalpies -534.919360 Eh
Sum of electronic and thermal Free Energies -534.970053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1187 0.2072 1.4327 4.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9580 -71.7484 -77.2354 -0.5614 -6.9987 -3.2351

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