GENERAL INFO

Title: 000143634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -1516.77141451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9304 1.1877 -2.0043 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2251 -115.3224 -103.3648 2.4685 -6.2027 -1.8638

JOB |

Energies

Energy Value Units
SCF Done: -1516.77129957 Eh
Zero-point correction 0.277547 Eh
Thermal correction to Energy 0.297266 Eh
Thermal correction to Enthalpy 0.298210 Eh
Thermal correction to Gibbs Free Energy 0.226078 Eh
Sum of electronic and zero-point Energies -1516.493753 Eh
Sum of electronic and thermal Energies -1516.474034 Eh
Sum of electronic and thermal Enthalpies -1516.473090 Eh
Sum of electronic and thermal Free Energies -1516.545221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0094 1.5272 -1.6689 3.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1898 -112.6063 -104.8777 3.6898 -4.4767 -5.1317

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