GENERAL INFO

Title: 000145637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79203
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: -535.142895419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1963 -0.8965 0.3158 3.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0151 -71.0821 -81.7269 2.2655 0.8097 -2.7572

JOB |

Energies

Energy Value Units
SCF Done: -535.142874905 Eh
Zero-point correction 0.204894 Eh
Thermal correction to Energy 0.216387 Eh
Thermal correction to Enthalpy 0.217331 Eh
Thermal correction to Gibbs Free Energy 0.165517 Eh
Sum of electronic and zero-point Energies -534.937981 Eh
Sum of electronic and thermal Energies -534.926488 Eh
Sum of electronic and thermal Enthalpies -534.925544 Eh
Sum of electronic and thermal Free Energies -534.977358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1984 -0.9307 -0.1530 3.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9413 -70.4965 -82.3523 -2.3834 1.6653 0.0555

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