GENERAL INFO

Title: 000081206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50136
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: -499.453901365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8287 1.0597 -1.0047 3.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0397 -68.8170 -77.3704 -1.3649 1.6707 -2.1899

JOB |

Energies

Energy Value Units
SCF Done: -499.453927587 Eh
Zero-point correction 0.241940 Eh
Thermal correction to Energy 0.254834 Eh
Thermal correction to Enthalpy 0.255779 Eh
Thermal correction to Gibbs Free Energy 0.201683 Eh
Sum of electronic and zero-point Energies -499.211988 Eh
Sum of electronic and thermal Energies -499.199093 Eh
Sum of electronic and thermal Enthalpies -499.198149 Eh
Sum of electronic and thermal Free Energies -499.252244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8450 -1.1848 0.7972 3.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2570 -68.4019 -77.8641 1.3290 -0.9882 -1.1027

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