GENERAL INFO

Title: 000116764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 Cl 1 O 2
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: -1198.41727933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5333 -0.4028 1.5104 2.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6218 -117.1339 -120.6002 3.3594 -3.4127 4.2702

JOB |

Energies

Energy Value Units
SCF Done: -1198.41729076 Eh
Zero-point correction 0.417678 Eh
Thermal correction to Energy 0.439493 Eh
Thermal correction to Enthalpy 0.440437 Eh
Thermal correction to Gibbs Free Energy 0.361852 Eh
Sum of electronic and zero-point Energies -1197.999613 Eh
Sum of electronic and thermal Energies -1197.977798 Eh
Sum of electronic and thermal Enthalpies -1197.976853 Eh
Sum of electronic and thermal Free Energies -1198.055439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5374 0.4001 1.5032 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4193 -114.3325 -123.3507 1.4803 -3.5283 0.6115

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