GENERAL INFO

Title: 000292837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H37N
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: -723.713329482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7613 -0.0629 -0.4800 0.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9410 -117.5474 -118.3645 0.1772 0.3277 -0.8471

JOB |

Energies

Energy Value Units
SCF Done: -723.713337185 Eh
Zero-point correction 0.508098 Eh
Thermal correction to Energy 0.533193 Eh
Thermal correction to Enthalpy 0.534137 Eh
Thermal correction to Gibbs Free Energy 0.448196 Eh
Sum of electronic and zero-point Energies -723.205239 Eh
Sum of electronic and thermal Energies -723.180144 Eh
Sum of electronic and thermal Enthalpies -723.179200 Eh
Sum of electronic and thermal Free Energies -723.265141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7671 -0.0284 0.4737 0.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9541 -117.6481 -118.2018 -0.1799 0.3674 0.8693

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