GENERAL INFO

Title: 000116763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -1086.12989464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6311 0.1405 2.3699 2.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7073 -116.0896 -115.8614 -4.8347 -13.4286 -3.0275

JOB |

Energies

Energy Value Units
SCF Done: -1086.12980083 Eh
Zero-point correction 0.409771 Eh
Thermal correction to Energy 0.430525 Eh
Thermal correction to Enthalpy 0.431469 Eh
Thermal correction to Gibbs Free Energy 0.357367 Eh
Sum of electronic and zero-point Energies -1085.720030 Eh
Sum of electronic and thermal Energies -1085.699276 Eh
Sum of electronic and thermal Enthalpies -1085.698332 Eh
Sum of electronic and thermal Free Energies -1085.772434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6572 0.1298 -2.3633 2.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6602 -113.7468 -115.4128 5.2720 -12.5905 -0.5283

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