GENERAL INFO

Title: 000020006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -483.423521806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4402 0.2686 0.8231 0.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3340 -70.8774 -76.3281 -2.3497 -0.9288 2.7399

JOB |

Energies

Energy Value Units
SCF Done: -483.423480104 Eh
Zero-point correction 0.253325 Eh
Thermal correction to Energy 0.265966 Eh
Thermal correction to Enthalpy 0.266910 Eh
Thermal correction to Gibbs Free Energy 0.213520 Eh
Sum of electronic and zero-point Energies -483.170155 Eh
Sum of electronic and thermal Energies -483.157514 Eh
Sum of electronic and thermal Enthalpies -483.156570 Eh
Sum of electronic and thermal Free Energies -483.209960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4699 0.3042 -0.7935 0.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3244 -70.7054 -76.6909 2.3659 -0.5178 -2.3129

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