GENERAL INFO

Title: 000066078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -407.340164977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0983 0.1665 0.8529 0.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3191 -61.4035 -64.2513 0.2086 1.2670 1.8694

JOB |

Energies

Energy Value Units
SCF Done: -407.340166937 Eh
Zero-point correction 0.247252 Eh
Thermal correction to Energy 0.256280 Eh
Thermal correction to Enthalpy 0.257225 Eh
Thermal correction to Gibbs Free Energy 0.213990 Eh
Sum of electronic and zero-point Energies -407.092915 Eh
Sum of electronic and thermal Energies -407.083887 Eh
Sum of electronic and thermal Enthalpies -407.082942 Eh
Sum of electronic and thermal Free Energies -407.126177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0944 -0.1743 0.8518 0.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3078 -61.3671 -64.3249 0.2277 -1.2543 -1.8430

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