GENERAL INFO

Title: 000074927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -499.450384276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4017 0.9067 3.1148 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2897 -73.9656 -76.4396 -0.7872 -5.7893 -0.0723

JOB |

Energies

Energy Value Units
SCF Done: -499.450382302 Eh
Zero-point correction 0.241407 Eh
Thermal correction to Energy 0.254219 Eh
Thermal correction to Enthalpy 0.255163 Eh
Thermal correction to Gibbs Free Energy 0.200684 Eh
Sum of electronic and zero-point Energies -499.208975 Eh
Sum of electronic and thermal Energies -499.196163 Eh
Sum of electronic and thermal Enthalpies -499.195219 Eh
Sum of electronic and thermal Free Energies -499.249698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -0.8349 -3.1418 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8302 -73.9806 -76.6625 0.6596 6.4944 -0.1231

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