GENERAL INFO

Title: 000132788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 3 O 3
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: -1313.28494521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7816 -4.4046 -0.1073 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8865 -94.7688 -120.7062 19.7802 1.0557 1.1243

JOB |

Energies

Energy Value Units
SCF Done: -1313.28490593 Eh
Zero-point correction 0.227985 Eh
Thermal correction to Energy 0.246543 Eh
Thermal correction to Enthalpy 0.247487 Eh
Thermal correction to Gibbs Free Energy 0.179104 Eh
Sum of electronic and zero-point Energies -1313.056921 Eh
Sum of electronic and thermal Energies -1313.038363 Eh
Sum of electronic and thermal Enthalpies -1313.037419 Eh
Sum of electronic and thermal Free Energies -1313.105802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1397 4.7498 -0.0911 5.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6656 -87.9398 -120.7904 -14.4047 0.6319 0.1310

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