GENERAL INFO

Title: 000133601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 O 2
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: -1184.04224107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3062 -4.2815 -1.7517 5.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3089 -101.2388 -107.9715 0.7229 -4.8515 -3.0373

JOB |

Energies

Energy Value Units
SCF Done: -1184.04226783 Eh
Zero-point correction 0.230542 Eh
Thermal correction to Energy 0.246590 Eh
Thermal correction to Enthalpy 0.247534 Eh
Thermal correction to Gibbs Free Energy 0.186239 Eh
Sum of electronic and zero-point Energies -1183.811726 Eh
Sum of electronic and thermal Energies -1183.795678 Eh
Sum of electronic and thermal Enthalpies -1183.794734 Eh
Sum of electronic and thermal Free Energies -1183.856029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0266 3.7443 1.8804 5.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1918 -100.4055 -108.0437 1.1204 4.7060 -3.4385

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