GENERAL INFO

Title: 000096684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 3 O 1
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: -1163.06552196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0575 1.0401 -0.0324 2.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9859 -106.1170 -110.0259 5.6239 3.4029 -3.5830

JOB |

Energies

Energy Value Units
SCF Done: -1163.06544269 Eh
Zero-point correction 0.223658 Eh
Thermal correction to Energy 0.238604 Eh
Thermal correction to Enthalpy 0.239548 Eh
Thermal correction to Gibbs Free Energy 0.178382 Eh
Sum of electronic and zero-point Energies -1162.841785 Eh
Sum of electronic and thermal Energies -1162.826839 Eh
Sum of electronic and thermal Enthalpies -1162.825895 Eh
Sum of electronic and thermal Free Energies -1162.887061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8883 1.3187 0.1076 2.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9045 -104.7985 -109.5356 -9.0850 3.4249 3.3485

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