GENERAL INFO

Title: 000069704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.199451625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4987 2.0661 -0.0348 2.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9833 -66.9287 -69.3391 5.9839 -2.9726 -0.7814

JOB |

Energies

Energy Value Units
SCF Done: -444.199476816 Eh
Zero-point correction 0.224773 Eh
Thermal correction to Energy 0.235989 Eh
Thermal correction to Enthalpy 0.236933 Eh
Thermal correction to Gibbs Free Energy 0.186204 Eh
Sum of electronic and zero-point Energies -443.974704 Eh
Sum of electronic and thermal Energies -443.963488 Eh
Sum of electronic and thermal Enthalpies -443.962544 Eh
Sum of electronic and thermal Free Energies -444.013273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5070 1.9694 -0.6046 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4492 -66.6825 -69.5469 -6.8990 -0.9286 -0.0972

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