GENERAL INFO

Title: 000143635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 Cl 2 N 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: -1595.27313628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8594 -1.3196 -1.9935 3.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6109 -128.8376 -116.1116 2.9108 8.1181 1.8215

JOB |

Energies

Energy Value Units
SCF Done: -1595.27314544 Eh
Zero-point correction 0.333377 Eh
Thermal correction to Energy 0.355876 Eh
Thermal correction to Enthalpy 0.356820 Eh
Thermal correction to Gibbs Free Energy 0.277395 Eh
Sum of electronic and zero-point Energies -1594.939768 Eh
Sum of electronic and thermal Energies -1594.917270 Eh
Sum of electronic and thermal Enthalpies -1594.916325 Eh
Sum of electronic and thermal Free Energies -1594.995751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9294 1.6152 -1.6855 3.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4534 -126.3570 -117.4121 4.0049 -6.4199 -4.9741

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