GENERAL INFO

Title: 000150346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1836.17711322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0024 -2.0066 2.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0044 -156.5154 -137.5206 -21.2030 0.0539 0.0646

JOB |

Energies

Energy Value Units
SCF Done: -1836.17711867 Eh
Zero-point correction 0.294199 Eh
Thermal correction to Energy 0.316960 Eh
Thermal correction to Enthalpy 0.317904 Eh
Thermal correction to Gibbs Free Energy 0.237306 Eh
Sum of electronic and zero-point Energies -1835.882920 Eh
Sum of electronic and thermal Energies -1835.860159 Eh
Sum of electronic and thermal Enthalpies -1835.859215 Eh
Sum of electronic and thermal Free Energies -1835.939813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -2.0066 0.0060 2.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5886 -138.6764 -155.9312 0.0909 21.3388 -0.0824

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