GENERAL INFO

Title: 000187100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 2 N 2 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: -2023.24262881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6895 -1.8475 -0.8460 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7511 -156.3442 -162.9418 -20.1071 -0.7011 -5.0023

JOB |

Energies

Energy Value Units
SCF Done: -2023.24263884 Eh
Zero-point correction 0.283840 Eh
Thermal correction to Energy 0.307946 Eh
Thermal correction to Enthalpy 0.308890 Eh
Thermal correction to Gibbs Free Energy 0.226112 Eh
Sum of electronic and zero-point Energies -2022.958799 Eh
Sum of electronic and thermal Energies -2022.934693 Eh
Sum of electronic and thermal Enthalpies -2022.933749 Eh
Sum of electronic and thermal Free Energies -2023.016527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6189 1.7121 -1.2530 3.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7732 -149.7291 -168.0288 -13.6202 11.3896 1.0822

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