GENERAL INFO

Title: 000234251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O3
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: -1373.43741329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2613 -3.2423 0.1248 6.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0864 -110.7221 -133.9990 2.5055 -0.1625 -0.4441

JOB |

Energies

Energy Value Units
SCF Done: -1373.43741221 Eh
Zero-point correction 0.253207 Eh
Thermal correction to Energy 0.272305 Eh
Thermal correction to Enthalpy 0.273249 Eh
Thermal correction to Gibbs Free Energy 0.203205 Eh
Sum of electronic and zero-point Energies -1373.184205 Eh
Sum of electronic and thermal Energies -1373.165108 Eh
Sum of electronic and thermal Enthalpies -1373.164163 Eh
Sum of electronic and thermal Free Energies -1373.234207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2856 3.2049 -0.0141 6.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0837 -111.2228 -134.0102 -3.4795 -0.0364 -0.0606

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