GENERAL INFO

Title: 000137787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70725
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: -561.951115348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6855 -0.7552 0.0206 2.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7667 -81.4812 -91.6861 0.9233 -0.0202 -0.1409

JOB |

Energies

Energy Value Units
SCF Done: -561.951113754 Eh
Zero-point correction 0.309934 Eh
Thermal correction to Energy 0.325817 Eh
Thermal correction to Enthalpy 0.326761 Eh
Thermal correction to Gibbs Free Energy 0.264909 Eh
Sum of electronic and zero-point Energies -561.641179 Eh
Sum of electronic and thermal Energies -561.625297 Eh
Sum of electronic and thermal Enthalpies -561.624353 Eh
Sum of electronic and thermal Free Energies -561.686205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6835 -0.7622 0.0154 2.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4245 -81.4835 -91.6878 1.1867 -0.0192 -0.0509

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