GENERAL INFO

Title: 000139577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 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: -1470.53159328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7084 -1.7143 -0.6900 4.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0394 -119.4040 -145.3324 -3.4523 -0.1038 -3.8975

JOB |

Energies

Energy Value Units
SCF Done: -1470.53159581 Eh
Zero-point correction 0.271868 Eh
Thermal correction to Energy 0.293140 Eh
Thermal correction to Enthalpy 0.294084 Eh
Thermal correction to Gibbs Free Energy 0.216642 Eh
Sum of electronic and zero-point Energies -1470.259728 Eh
Sum of electronic and thermal Energies -1470.238456 Eh
Sum of electronic and thermal Enthalpies -1470.237512 Eh
Sum of electronic and thermal Free Energies -1470.314954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7231 1.6725 -0.7125 4.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2680 -118.8919 -145.4330 -2.6246 -0.0386 3.2492

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