GENERAL INFO

Title: 000076891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -497.120574788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3260 3.5388 0.0004 3.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8349 -66.7998 -74.8534 8.7796 0.0088 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -497.120574671 Eh
Zero-point correction 0.197767 Eh
Thermal correction to Energy 0.208966 Eh
Thermal correction to Enthalpy 0.209910 Eh
Thermal correction to Gibbs Free Energy 0.161391 Eh
Sum of electronic and zero-point Energies -496.922808 Eh
Sum of electronic and thermal Energies -496.911609 Eh
Sum of electronic and thermal Enthalpies -496.910665 Eh
Sum of electronic and thermal Free Energies -496.959184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3727 3.5342 0.0006 3.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5839 -67.2342 -74.8535 8.7446 0.0039 -0.0019

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