GENERAL INFO

Title: 000198358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120384
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: -1198.43857110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 -2.8747 -1.8199 3.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5457 -127.4076 -119.3698 9.6032 8.9105 -4.4781

JOB |

Energies

Energy Value Units
SCF Done: -1198.43845138 Eh
Zero-point correction 0.412571 Eh
Thermal correction to Energy 0.435952 Eh
Thermal correction to Enthalpy 0.436897 Eh
Thermal correction to Gibbs Free Energy 0.354906 Eh
Sum of electronic and zero-point Energies -1198.025880 Eh
Sum of electronic and thermal Energies -1198.002499 Eh
Sum of electronic and thermal Enthalpies -1198.001555 Eh
Sum of electronic and thermal Free Energies -1198.083545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1446 2.9984 1.6113 3.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8170 -127.4345 -118.3842 -10.0724 -8.0962 -3.3985

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