GENERAL INFO

Title: 000022054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13903
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: -497.109129516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7983 3.2354 -0.5323 4.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7362 -71.4111 -74.6072 1.1788 -1.7520 -0.6975

JOB |

Energies

Energy Value Units
SCF Done: -497.109144160 Eh
Zero-point correction 0.198646 Eh
Thermal correction to Energy 0.209446 Eh
Thermal correction to Enthalpy 0.210390 Eh
Thermal correction to Gibbs Free Energy 0.162248 Eh
Sum of electronic and zero-point Energies -496.910498 Eh
Sum of electronic and thermal Energies -496.899699 Eh
Sum of electronic and thermal Enthalpies -496.898754 Eh
Sum of electronic and thermal Free Energies -496.946897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8339 3.1955 -0.5832 4.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5049 -71.7938 -74.5973 0.4171 -1.5619 -0.7418

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