GENERAL INFO

Title: 000008206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 Cl 1 O 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: -1162.54338895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9140 -1.1172 -0.0439 4.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0521 -126.1228 -118.7232 9.2091 0.6251 -0.1737

JOB |

Energies

Energy Value Units
SCF Done: -1162.54338900 Eh
Zero-point correction 0.437203 Eh
Thermal correction to Energy 0.461249 Eh
Thermal correction to Enthalpy 0.462193 Eh
Thermal correction to Gibbs Free Energy 0.378513 Eh
Sum of electronic and zero-point Energies -1162.106186 Eh
Sum of electronic and thermal Energies -1162.082140 Eh
Sum of electronic and thermal Enthalpies -1162.081196 Eh
Sum of electronic and thermal Free Energies -1162.164876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8973 -1.1752 0.0076 4.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5029 -126.5777 -118.7160 -9.8649 0.0614 0.0089

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