GENERAL INFO

Title: 000138753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -447.750799296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7466 0.4228 0.2689 0.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8394 -70.3355 -70.7904 -0.0159 0.8932 -0.4223

JOB |

Energies

Energy Value Units
SCF Done: -447.750813931 Eh
Zero-point correction 0.295547 Eh
Thermal correction to Energy 0.307423 Eh
Thermal correction to Enthalpy 0.308367 Eh
Thermal correction to Gibbs Free Energy 0.259045 Eh
Sum of electronic and zero-point Energies -447.455267 Eh
Sum of electronic and thermal Energies -447.443391 Eh
Sum of electronic and thermal Enthalpies -447.442447 Eh
Sum of electronic and thermal Free Energies -447.491769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7370 -0.4340 -0.2775 0.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8430 -70.3403 -70.8093 0.0020 -0.8896 -0.4358

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