GENERAL INFO

Title: 000246029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O4
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: -1448.46958089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7186 -1.7837 -0.8589 4.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0738 -141.0055 -150.8098 8.2501 -29.1728 4.9444

JOB |

Energies

Energy Value Units
SCF Done: -1448.46956303 Eh
Zero-point correction 0.256549 Eh
Thermal correction to Energy 0.276429 Eh
Thermal correction to Enthalpy 0.277373 Eh
Thermal correction to Gibbs Free Energy 0.203266 Eh
Sum of electronic and zero-point Energies -1448.213014 Eh
Sum of electronic and thermal Energies -1448.193134 Eh
Sum of electronic and thermal Enthalpies -1448.192190 Eh
Sum of electronic and thermal Free Energies -1448.266297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4735 -0.6640 -2.2894 4.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3820 -141.4095 -137.8990 27.9060 -11.4432 -0.5439

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