GENERAL INFO

Title: 000047570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31240
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: -536.321563300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8022 2.4837 -1.9994 3.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5246 -75.3553 -80.0138 -1.6462 2.1776 6.5652

JOB |

Energies

Energy Value Units
SCF Done: -536.321553760 Eh
Zero-point correction 0.226725 Eh
Thermal correction to Energy 0.238841 Eh
Thermal correction to Enthalpy 0.239785 Eh
Thermal correction to Gibbs Free Energy 0.186755 Eh
Sum of electronic and zero-point Energies -536.094829 Eh
Sum of electronic and thermal Energies -536.082713 Eh
Sum of electronic and thermal Enthalpies -536.081768 Eh
Sum of electronic and thermal Free Energies -536.134799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 2.7302 -1.8282 3.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9804 -75.5814 -78.6089 -2.8558 3.5533 6.0430

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