GENERAL INFO

Title: 000096388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109253
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: -497.087431454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4263 -1.0912 -1.0253 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7735 -61.7026 -73.6105 -5.6071 0.4355 4.7901

JOB |

Energies

Energy Value Units
SCF Done: -497.087419385 Eh
Zero-point correction 0.199511 Eh
Thermal correction to Energy 0.210211 Eh
Thermal correction to Enthalpy 0.211155 Eh
Thermal correction to Gibbs Free Energy 0.162843 Eh
Sum of electronic and zero-point Energies -496.887908 Eh
Sum of electronic and thermal Energies -496.877208 Eh
Sum of electronic and thermal Enthalpies -496.876264 Eh
Sum of electronic and thermal Free Energies -496.924576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4793 1.3048 -0.7010 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1254 -59.6681 -75.2897 -5.2858 -1.5763 -1.2926

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