GENERAL INFO

Title: 000299694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25Cl2NO
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: -1635.58383899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9955 -1.1585 -1.9539 3.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1776 -131.8099 -134.8064 -4.1150 -4.1859 1.1384

JOB |

Energies

Energy Value Units
SCF Done: -1635.58355879 Eh
Zero-point correction 0.378090 Eh
Thermal correction to Energy 0.397351 Eh
Thermal correction to Enthalpy 0.398295 Eh
Thermal correction to Gibbs Free Energy 0.327699 Eh
Sum of electronic and zero-point Energies -1635.205468 Eh
Sum of electronic and thermal Energies -1635.186208 Eh
Sum of electronic and thermal Enthalpies -1635.185264 Eh
Sum of electronic and thermal Free Energies -1635.255860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8586 -1.2997 -2.0668 3.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4469 -131.4435 -136.3420 -3.5360 -3.8457 0.4671

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