GENERAL INFO

Title: 000078202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 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: -723.712324589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 0.2564 0.7246 0.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1772 -116.8583 -119.8554 -0.2279 0.9475 0.7902

JOB |

Energies

Energy Value Units
SCF Done: -723.712320985 Eh
Zero-point correction 0.508109 Eh
Thermal correction to Energy 0.533253 Eh
Thermal correction to Enthalpy 0.534197 Eh
Thermal correction to Gibbs Free Energy 0.448573 Eh
Sum of electronic and zero-point Energies -723.204212 Eh
Sum of electronic and thermal Energies -723.179068 Eh
Sum of electronic and thermal Enthalpies -723.178124 Eh
Sum of electronic and thermal Free Energies -723.263748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0719 0.2455 0.7281 0.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1858 -116.8673 -119.8217 -0.2437 0.9452 0.8540

Report data Creative Commons License
This HTML file Creative Commons License