GENERAL INFO

Title: 000083149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -446.894763035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0390 0.9210 0.0605 0.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4154 -59.1080 -59.1950 0.0792 2.0346 0.0224

JOB |

Energies

Energy Value Units
SCF Done: -446.894765897 Eh
Zero-point correction 0.281500 Eh
Thermal correction to Energy 0.295464 Eh
Thermal correction to Enthalpy 0.296408 Eh
Thermal correction to Gibbs Free Energy 0.241140 Eh
Sum of electronic and zero-point Energies -446.613266 Eh
Sum of electronic and thermal Energies -446.599302 Eh
Sum of electronic and thermal Enthalpies -446.598357 Eh
Sum of electronic and thermal Free Energies -446.653626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0307 0.6705 -0.0865 0.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2235 -59.1919 -59.3866 0.0518 1.2827 0.0032

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