GENERAL INFO

Title: 000144973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -498.210622248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6879 -1.7350 0.1246 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4787 -68.0253 -75.6814 -3.9023 0.2104 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -498.210619356 Eh
Zero-point correction 0.218602 Eh
Thermal correction to Energy 0.230702 Eh
Thermal correction to Enthalpy 0.231646 Eh
Thermal correction to Gibbs Free Energy 0.179619 Eh
Sum of electronic and zero-point Energies -497.992017 Eh
Sum of electronic and thermal Energies -497.979917 Eh
Sum of electronic and thermal Enthalpies -497.978973 Eh
Sum of electronic and thermal Free Energies -498.031000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6890 -1.7354 0.0928 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9556 -68.1295 -75.6759 -4.1456 0.1419 0.1092

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