GENERAL INFO

Title: 000250357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO4
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: -1469.36707870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1422 -0.9923 1.1410 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2448 -140.4231 -146.2651 18.4263 24.6304 -3.0553

JOB |

Energies

Energy Value Units
SCF Done: -1469.36708220 Eh
Zero-point correction 0.250816 Eh
Thermal correction to Energy 0.271181 Eh
Thermal correction to Enthalpy 0.272125 Eh
Thermal correction to Gibbs Free Energy 0.197644 Eh
Sum of electronic and zero-point Energies -1469.116266 Eh
Sum of electronic and thermal Energies -1469.095901 Eh
Sum of electronic and thermal Enthalpies -1469.094957 Eh
Sum of electronic and thermal Free Energies -1469.169438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1218 0.0278 1.5402 2.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0556 -150.5803 -140.3669 27.2869 2.5935 -2.7208

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