GENERAL INFO

Title: 000195682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118526
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: -1838.51100462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0276 -1.1795 -2.3519 4.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1176 -139.2676 -151.2197 -2.1739 -6.3547 10.1856

JOB |

Energies

Energy Value Units
SCF Done: -1838.51082745 Eh
Zero-point correction 0.337075 Eh
Thermal correction to Energy 0.361726 Eh
Thermal correction to Enthalpy 0.362671 Eh
Thermal correction to Gibbs Free Energy 0.274135 Eh
Sum of electronic and zero-point Energies -1838.173753 Eh
Sum of electronic and thermal Energies -1838.149101 Eh
Sum of electronic and thermal Enthalpies -1838.148157 Eh
Sum of electronic and thermal Free Energies -1838.236692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8019 -1.7195 -2.3971 4.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3651 -141.3642 -149.5812 -5.2529 -7.5237 9.6421

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