GENERAL INFO

Title: 000232602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N
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: -446.598006976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0926 1.2040 -0.5634 1.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1742 -73.3648 -67.6287 -5.0367 2.2240 1.1310

JOB |

Energies

Energy Value Units
SCF Done: -446.598014213 Eh
Zero-point correction 0.274364 Eh
Thermal correction to Energy 0.285136 Eh
Thermal correction to Enthalpy 0.286080 Eh
Thermal correction to Gibbs Free Energy 0.238983 Eh
Sum of electronic and zero-point Energies -446.323651 Eh
Sum of electronic and thermal Energies -446.312879 Eh
Sum of electronic and thermal Enthalpies -446.311934 Eh
Sum of electronic and thermal Free Energies -446.359032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0884 1.1957 0.5812 1.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1389 -73.3498 -67.7123 4.9758 2.2981 -1.2704

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