GENERAL INFO

Title: 000234362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135956
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: -446.498366795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2516 -0.0744 0.5879 0.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8951 -69.1890 -70.8200 0.2866 2.1590 0.4895

JOB |

Energies

Energy Value Units
SCF Done: -446.498359978 Eh
Zero-point correction 0.265930 Eh
Thermal correction to Energy 0.280210 Eh
Thermal correction to Enthalpy 0.281154 Eh
Thermal correction to Gibbs Free Energy 0.223487 Eh
Sum of electronic and zero-point Energies -446.232429 Eh
Sum of electronic and thermal Energies -446.218150 Eh
Sum of electronic and thermal Enthalpies -446.217206 Eh
Sum of electronic and thermal Free Energies -446.274873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2482 0.0508 0.5920 0.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7999 -69.1742 -70.9088 -0.5268 -1.9792 -0.3322

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