GENERAL INFO

Title: 000036721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -1088.59262672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2725 2.3073 0.8565 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1149 -122.5175 -116.3321 -12.5871 -5.2657 -0.0984

JOB |

Energies

Energy Value Units
SCF Done: -1088.59251713 Eh
Zero-point correction 0.454961 Eh
Thermal correction to Energy 0.477797 Eh
Thermal correction to Enthalpy 0.478741 Eh
Thermal correction to Gibbs Free Energy 0.398175 Eh
Sum of electronic and zero-point Energies -1088.137556 Eh
Sum of electronic and thermal Energies -1088.114721 Eh
Sum of electronic and thermal Enthalpies -1088.113776 Eh
Sum of electronic and thermal Free Energies -1088.194342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3135 -2.3806 0.6050 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3776 -121.5090 -116.3126 -12.3146 3.6686 -0.8123

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