GENERAL INFO

Title: 000059595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Cl 1 N 2 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: -1343.43025580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1656 1.1870 1.0810 1.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4208 -125.2697 -134.7984 -2.1783 -14.0495 2.4468

JOB |

Energies

Energy Value Units
SCF Done: -1343.43014897 Eh
Zero-point correction 0.384566 Eh
Thermal correction to Energy 0.408629 Eh
Thermal correction to Enthalpy 0.409573 Eh
Thermal correction to Gibbs Free Energy 0.326134 Eh
Sum of electronic and zero-point Energies -1343.045583 Eh
Sum of electronic and thermal Energies -1343.021520 Eh
Sum of electronic and thermal Enthalpies -1343.020576 Eh
Sum of electronic and thermal Free Energies -1343.104014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2342 1.0938 -1.1645 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9742 -126.0620 -129.9798 0.5790 -14.9932 -1.5679

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