GENERAL INFO

Title: 000113780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 N 3
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: -831.855403457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 -0.2277 0.8681 0.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3426 -126.0729 -124.7157 -6.0998 -2.9162 -0.6354

JOB |

Energies

Energy Value Units
SCF Done: -831.855418597 Eh
Zero-point correction 0.501241 Eh
Thermal correction to Energy 0.524420 Eh
Thermal correction to Enthalpy 0.525364 Eh
Thermal correction to Gibbs Free Energy 0.446116 Eh
Sum of electronic and zero-point Energies -831.354178 Eh
Sum of electronic and thermal Energies -831.330998 Eh
Sum of electronic and thermal Enthalpies -831.330054 Eh
Sum of electronic and thermal Free Energies -831.409303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1556 -0.2201 -0.8722 0.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2443 -126.2684 -124.6529 6.1907 -2.7143 0.6057

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