GENERAL INFO

Title: 000080992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -408.519842429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0489 0.0592 -0.5729 0.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5951 -63.2753 -66.7532 0.0669 0.0737 -0.2897

JOB |

Energies

Energy Value Units
SCF Done: -408.519889788 Eh
Zero-point correction 0.262503 Eh
Thermal correction to Energy 0.274739 Eh
Thermal correction to Enthalpy 0.275683 Eh
Thermal correction to Gibbs Free Energy 0.226244 Eh
Sum of electronic and zero-point Energies -408.257387 Eh
Sum of electronic and thermal Energies -408.245151 Eh
Sum of electronic and thermal Enthalpies -408.244207 Eh
Sum of electronic and thermal Free Energies -408.293646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 -0.1073 0.5652 0.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5972 -63.2472 -66.7976 -0.0639 -0.1150 -0.0050

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