GENERAL INFO

Title: 000113027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -536.308590651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3610 2.9683 2.1693 3.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3523 -82.6842 -79.8851 11.3565 5.4757 -8.1339

JOB |

Energies

Energy Value Units
SCF Done: -536.308595245 Eh
Zero-point correction 0.223682 Eh
Thermal correction to Energy 0.236432 Eh
Thermal correction to Enthalpy 0.237376 Eh
Thermal correction to Gibbs Free Energy 0.183737 Eh
Sum of electronic and zero-point Energies -536.084913 Eh
Sum of electronic and thermal Energies -536.072163 Eh
Sum of electronic and thermal Enthalpies -536.071219 Eh
Sum of electronic and thermal Free Energies -536.124858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8703 -2.7431 2.3150 3.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9475 -85.1736 -81.5614 8.7475 -4.2621 9.7382

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