GENERAL INFO

Title: 000027842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 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: -1259.20376460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0601 2.4124 0.7197 2.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3527 -130.6974 -108.9173 -3.0421 -8.6048 9.8824

JOB |

Energies

Energy Value Units
SCF Done: -1259.20385175 Eh
Zero-point correction 0.237653 Eh
Thermal correction to Energy 0.253188 Eh
Thermal correction to Enthalpy 0.254133 Eh
Thermal correction to Gibbs Free Energy 0.192934 Eh
Sum of electronic and zero-point Energies -1258.966199 Eh
Sum of electronic and thermal Energies -1258.950663 Eh
Sum of electronic and thermal Enthalpies -1258.949719 Eh
Sum of electronic and thermal Free Energies -1259.010918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1355 -2.1256 -1.3428 2.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7397 -134.9763 -106.2625 2.2302 9.2942 3.0174

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