GENERAL INFO

Title: 000180615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -1123.07022137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3388 -0.7246 2.2014 2.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1456 -116.1343 -117.1269 2.5848 11.0915 -1.3691

JOB |

Energies

Energy Value Units
SCF Done: -1123.07019818 Eh
Zero-point correction 0.393894 Eh
Thermal correction to Energy 0.415341 Eh
Thermal correction to Enthalpy 0.416285 Eh
Thermal correction to Gibbs Free Energy 0.340832 Eh
Sum of electronic and zero-point Energies -1122.676304 Eh
Sum of electronic and thermal Energies -1122.654857 Eh
Sum of electronic and thermal Enthalpies -1122.653913 Eh
Sum of electronic and thermal Free Energies -1122.729366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4383 -0.7195 -2.1393 2.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9862 -116.2466 -116.0192 -2.8761 9.7292 1.1884

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