GENERAL INFO

Title: 000059003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37987
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: -497.116643157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6419 3.2863 -0.3985 3.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3371 -57.8475 -77.4767 -2.7204 1.3944 -1.1799

JOB |

Energies

Energy Value Units
SCF Done: -497.116662776 Eh
Zero-point correction 0.197944 Eh
Thermal correction to Energy 0.209703 Eh
Thermal correction to Enthalpy 0.210647 Eh
Thermal correction to Gibbs Free Energy 0.161070 Eh
Sum of electronic and zero-point Energies -496.918719 Eh
Sum of electronic and thermal Energies -496.906960 Eh
Sum of electronic and thermal Enthalpies -496.906016 Eh
Sum of electronic and thermal Free Energies -496.955592 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4838 -3.2972 0.5157 3.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1320 -58.5795 -77.3944 3.0353 -1.5390 -1.7181

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