GENERAL INFO

Title: 000076784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1
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: -520.289048485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3653 -0.0178 2.9412 4.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1326 -72.6667 -83.7714 -0.0837 15.5240 0.0289

JOB |

Energies

Energy Value Units
SCF Done: -520.289047164 Eh
Zero-point correction 0.235094 Eh
Thermal correction to Energy 0.247548 Eh
Thermal correction to Enthalpy 0.248492 Eh
Thermal correction to Gibbs Free Energy 0.196781 Eh
Sum of electronic and zero-point Energies -520.053954 Eh
Sum of electronic and thermal Energies -520.041499 Eh
Sum of electronic and thermal Enthalpies -520.040555 Eh
Sum of electronic and thermal Free Energies -520.092266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2905 0.0896 -3.0233 4.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5822 -72.6741 -84.5720 0.4711 -16.2377 0.3033

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