GENERAL INFO

Title: 000242247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO3
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: -1205.14540338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1536 -3.0700 0.6496 4.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8189 -103.9752 -107.3945 1.6340 -2.2527 0.1404

JOB |

Energies

Energy Value Units
SCF Done: -1205.14541803 Eh
Zero-point correction 0.238060 Eh
Thermal correction to Energy 0.256245 Eh
Thermal correction to Enthalpy 0.257189 Eh
Thermal correction to Gibbs Free Energy 0.189847 Eh
Sum of electronic and zero-point Energies -1204.907358 Eh
Sum of electronic and thermal Energies -1204.889173 Eh
Sum of electronic and thermal Enthalpies -1204.888229 Eh
Sum of electronic and thermal Free Energies -1204.955571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7564 2.3767 -0.1810 4.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4665 -103.3746 -107.0019 3.6811 -0.4343 -1.2397

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