GENERAL INFO

Title: 000110201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -679.713952242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5491 0.7807 -0.5832 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8194 -106.6421 -103.0049 -10.0518 5.8643 4.0686

JOB |

Energies

Energy Value Units
SCF Done: -679.713951010 Eh
Zero-point correction 0.392400 Eh
Thermal correction to Energy 0.411899 Eh
Thermal correction to Enthalpy 0.412843 Eh
Thermal correction to Gibbs Free Energy 0.341092 Eh
Sum of electronic and zero-point Energies -679.321551 Eh
Sum of electronic and thermal Energies -679.302052 Eh
Sum of electronic and thermal Enthalpies -679.301108 Eh
Sum of electronic and thermal Free Energies -679.372859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5509 0.8481 -0.4736 1.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9401 -107.6040 -102.0965 -10.9142 4.6178 3.5458

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