GENERAL INFO

Title: 000056839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 2 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: -1838.49032386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 -0.6758 -4.3030 4.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9902 -120.8786 -154.7671 -0.0036 -0.3141 3.7080

JOB |

Energies

Energy Value Units
SCF Done: -1838.49029951 Eh
Zero-point correction 0.338718 Eh
Thermal correction to Energy 0.361935 Eh
Thermal correction to Enthalpy 0.362879 Eh
Thermal correction to Gibbs Free Energy 0.282878 Eh
Sum of electronic and zero-point Energies -1838.151581 Eh
Sum of electronic and thermal Energies -1838.128365 Eh
Sum of electronic and thermal Enthalpies -1838.127420 Eh
Sum of electronic and thermal Free Energies -1838.207422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 1.3453 -4.1429 4.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9870 -120.2129 -152.8819 0.0163 0.0897 0.8503

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