GENERAL INFO

Title: 000064398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1
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: -445.389530846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4449 -0.9962 -0.7318 1.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3639 -68.5021 -67.1166 3.0799 2.0866 -0.9337

JOB |

Energies

Energy Value Units
SCF Done: -445.389605327 Eh
Zero-point correction 0.254860 Eh
Thermal correction to Energy 0.263723 Eh
Thermal correction to Enthalpy 0.264667 Eh
Thermal correction to Gibbs Free Energy 0.222132 Eh
Sum of electronic and zero-point Energies -445.134746 Eh
Sum of electronic and thermal Energies -445.125882 Eh
Sum of electronic and thermal Enthalpies -445.124938 Eh
Sum of electronic and thermal Free Energies -445.167473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3661 -1.0375 -0.7170 1.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8724 -68.0331 -67.1401 3.2917 2.0971 -0.7946

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