GENERAL INFO

Title: 000040449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 Cl 1 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: -1179.55210435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1366 -2.0571 -0.9017 2.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7351 -130.7333 -126.4247 1.2959 0.2764 -2.6966

JOB |

Energies

Energy Value Units
SCF Done: -1179.55164119 Eh
Zero-point correction 0.435899 Eh
Thermal correction to Energy 0.456431 Eh
Thermal correction to Enthalpy 0.457375 Eh
Thermal correction to Gibbs Free Energy 0.389642 Eh
Sum of electronic and zero-point Energies -1179.115743 Eh
Sum of electronic and thermal Energies -1179.095210 Eh
Sum of electronic and thermal Enthalpies -1179.094266 Eh
Sum of electronic and thermal Free Energies -1179.161999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 -2.2126 0.3956 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7919 -131.0628 -125.4367 -1.2816 -0.0045 1.3451

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