GENERAL INFO

Title: 000179041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110370
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: -447.761752470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3467 0.3792 -0.6972 0.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1906 -70.3897 -72.8381 0.5523 -0.5429 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -447.761761441 Eh
Zero-point correction 0.292802 Eh
Thermal correction to Energy 0.305528 Eh
Thermal correction to Enthalpy 0.306472 Eh
Thermal correction to Gibbs Free Energy 0.255599 Eh
Sum of electronic and zero-point Energies -447.468959 Eh
Sum of electronic and thermal Energies -447.456234 Eh
Sum of electronic and thermal Enthalpies -447.455290 Eh
Sum of electronic and thermal Free Energies -447.506162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 -0.3779 0.7003 0.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1991 -70.3821 -72.8515 -0.5542 0.5556 0.0027

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