GENERAL INFO

Title: 000189910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.475266289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4049 0.0799 -0.0560 0.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5924 -68.7940 -69.7623 0.2613 -0.2113 1.2394

JOB |

Energies

Energy Value Units
SCF Done: -446.475182030 Eh
Zero-point correction 0.264768 Eh
Thermal correction to Energy 0.278992 Eh
Thermal correction to Enthalpy 0.279936 Eh
Thermal correction to Gibbs Free Energy 0.226233 Eh
Sum of electronic and zero-point Energies -446.210414 Eh
Sum of electronic and thermal Energies -446.196190 Eh
Sum of electronic and thermal Enthalpies -446.195246 Eh
Sum of electronic and thermal Free Energies -446.248949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4097 -0.0188 -0.0696 0.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5811 -67.9562 -70.6396 0.1562 0.2700 0.0287

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