GENERAL INFO

Title: 000161462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101664
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: -497.078486345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7946 -3.4317 0.1122 4.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2024 -70.2151 -75.3265 0.9746 -0.2298 1.2341

JOB |

Energies

Energy Value Units
SCF Done: -497.078500186 Eh
Zero-point correction 0.199742 Eh
Thermal correction to Energy 0.209962 Eh
Thermal correction to Enthalpy 0.210906 Eh
Thermal correction to Gibbs Free Energy 0.164258 Eh
Sum of electronic and zero-point Energies -496.878758 Eh
Sum of electronic and thermal Energies -496.868538 Eh
Sum of electronic and thermal Enthalpies -496.867594 Eh
Sum of electronic and thermal Free Energies -496.914242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9231 -3.3230 -0.1104 4.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8543 -70.4831 -75.3116 -1.8561 -0.1526 -1.2686

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