GENERAL INFO

Title: 000091984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -561.961105162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5092 0.4431 0.5433 1.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2125 -86.2116 -87.2487 -0.0566 -0.6365 5.0916

JOB |

Energies

Energy Value Units
SCF Done: -561.961069298 Eh
Zero-point correction 0.308245 Eh
Thermal correction to Energy 0.324531 Eh
Thermal correction to Enthalpy 0.325475 Eh
Thermal correction to Gibbs Free Energy 0.264595 Eh
Sum of electronic and zero-point Energies -561.652824 Eh
Sum of electronic and thermal Energies -561.636538 Eh
Sum of electronic and thermal Enthalpies -561.635594 Eh
Sum of electronic and thermal Free Energies -561.696474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5084 0.4037 0.5764 1.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5010 -87.1131 -86.3875 0.0008 -0.7856 5.0804

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