GENERAL INFO

Title: 000090869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60418
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: -1088.59256279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5203 2.3682 0.8920 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0604 -121.4519 -116.0628 -19.0225 -7.7195 0.5375

JOB |

Energies

Energy Value Units
SCF Done: -1088.59253125 Eh
Zero-point correction 0.455390 Eh
Thermal correction to Energy 0.478017 Eh
Thermal correction to Enthalpy 0.478961 Eh
Thermal correction to Gibbs Free Energy 0.399916 Eh
Sum of electronic and zero-point Energies -1088.137142 Eh
Sum of electronic and thermal Energies -1088.114515 Eh
Sum of electronic and thermal Enthalpies -1088.113570 Eh
Sum of electronic and thermal Free Energies -1088.192615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5655 -2.3877 0.8086 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2849 -120.2960 -116.0301 -18.0404 6.6395 -1.0235

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