GENERAL INFO

Title: 000095656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60767
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: -499.476077587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1112 0.7687 1.1029 2.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1759 -69.0155 -76.2807 5.6807 -2.3868 2.7767

JOB |

Energies

Energy Value Units
SCF Done: -499.476052511 Eh
Zero-point correction 0.241914 Eh
Thermal correction to Energy 0.255078 Eh
Thermal correction to Enthalpy 0.256022 Eh
Thermal correction to Gibbs Free Energy 0.202021 Eh
Sum of electronic and zero-point Energies -499.234138 Eh
Sum of electronic and thermal Energies -499.220974 Eh
Sum of electronic and thermal Enthalpies -499.220030 Eh
Sum of electronic and thermal Free Energies -499.274032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0862 -1.0671 0.8791 2.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5222 -68.2324 -77.2152 4.4891 3.9431 -0.5538

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