GENERAL INFO

Title: 000193306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -678.508303471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8434 -1.1513 -0.6850 1.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4565 -99.3991 -108.0024 -0.4797 -0.1389 2.6621

JOB |

Energies

Energy Value Units
SCF Done: -678.508297078 Eh
Zero-point correction 0.374779 Eh
Thermal correction to Energy 0.391522 Eh
Thermal correction to Enthalpy 0.392466 Eh
Thermal correction to Gibbs Free Energy 0.330979 Eh
Sum of electronic and zero-point Energies -678.133518 Eh
Sum of electronic and thermal Energies -678.116775 Eh
Sum of electronic and thermal Enthalpies -678.115831 Eh
Sum of electronic and thermal Free Energies -678.177318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1499 0.8399 0.6918 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6054 -99.0166 -107.9971 0.2531 -0.7256 2.6483

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