GENERAL INFO

Title: 000207051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 2 N 1 O 4
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: -1931.15510703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3749 1.2806 -0.4991 3.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0887 -137.2291 -150.7532 -3.9287 -0.7931 -2.0061

JOB |

Energies

Energy Value Units
SCF Done: -1931.15510557 Eh
Zero-point correction 0.284530 Eh
Thermal correction to Energy 0.308190 Eh
Thermal correction to Enthalpy 0.309134 Eh
Thermal correction to Gibbs Free Energy 0.227414 Eh
Sum of electronic and zero-point Energies -1930.870576 Eh
Sum of electronic and thermal Energies -1930.846916 Eh
Sum of electronic and thermal Enthalpies -1930.845972 Eh
Sum of electronic and thermal Free Energies -1930.927692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3754 -0.9865 0.9546 3.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5380 -137.4145 -149.8649 4.2242 1.3780 -2.9222

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