GENERAL INFO

Title: 000185570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111014
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: -535.141433961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1527 3.5041 1.8461 4.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3046 -80.0294 -71.9909 10.0161 6.9338 2.6768

JOB |

Energies

Energy Value Units
SCF Done: -535.141402898 Eh
Zero-point correction 0.204624 Eh
Thermal correction to Energy 0.215936 Eh
Thermal correction to Enthalpy 0.216880 Eh
Thermal correction to Gibbs Free Energy 0.166183 Eh
Sum of electronic and zero-point Energies -534.936779 Eh
Sum of electronic and thermal Energies -534.925467 Eh
Sum of electronic and thermal Enthalpies -534.924523 Eh
Sum of electronic and thermal Free Energies -534.975220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9947 4.0344 0.2550 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0991 -76.8517 -76.7479 -12.2498 0.5582 -4.9166

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