GENERAL INFO

Title: 000043868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 Cl 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: -1127.83766164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 -1.3530 1.9664 2.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2622 -125.4518 -125.1262 12.8386 -17.7014 1.1974

JOB |

Energies

Energy Value Units
SCF Done: -1127.83760557 Eh
Zero-point correction 0.483964 Eh
Thermal correction to Energy 0.508739 Eh
Thermal correction to Enthalpy 0.509683 Eh
Thermal correction to Gibbs Free Energy 0.422818 Eh
Sum of electronic and zero-point Energies -1127.353642 Eh
Sum of electronic and thermal Energies -1127.328866 Eh
Sum of electronic and thermal Enthalpies -1127.327922 Eh
Sum of electronic and thermal Free Energies -1127.414787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6532 -2.0172 1.2524 2.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5074 -125.1409 -124.1158 17.6109 -10.3605 0.1979

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