GENERAL INFO

Title: 000297693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClNO3
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: -1203.90482319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1369 -3.4790 0.1328 3.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0942 -104.4696 -108.3170 -17.3909 0.6848 3.0210

JOB |

Energies

Energy Value Units
SCF Done: -1203.90481191 Eh
Zero-point correction 0.220442 Eh
Thermal correction to Energy 0.234762 Eh
Thermal correction to Enthalpy 0.235706 Eh
Thermal correction to Gibbs Free Energy 0.179350 Eh
Sum of electronic and zero-point Energies -1203.684370 Eh
Sum of electronic and thermal Energies -1203.670050 Eh
Sum of electronic and thermal Enthalpies -1203.669106 Eh
Sum of electronic and thermal Free Energies -1203.725461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3833 -3.3886 0.1341 3.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2664 -103.4047 -107.9533 17.8823 -0.4079 -2.6274

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