GENERAL INFO

Title: 000241287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29ClO2
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: -1198.40672970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3037 -2.2818 -0.2462 2.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9608 -125.5264 -116.6459 20.6975 5.4804 -0.2725

JOB |

Energies

Energy Value Units
SCF Done: -1198.40669228 Eh
Zero-point correction 0.414992 Eh
Thermal correction to Energy 0.437692 Eh
Thermal correction to Enthalpy 0.438637 Eh
Thermal correction to Gibbs Free Energy 0.357421 Eh
Sum of electronic and zero-point Energies -1197.991700 Eh
Sum of electronic and thermal Energies -1197.969000 Eh
Sum of electronic and thermal Enthalpies -1197.968056 Eh
Sum of electronic and thermal Free Energies -1198.049271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3499 2.2880 0.0521 2.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4964 -124.1853 -116.7313 -20.1812 -3.7531 0.2763

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