GENERAL INFO

Title: 000030156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21017
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: -1184.06793058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8462 -0.1397 -0.5058 1.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8544 -97.9111 -104.3350 18.5331 0.2468 -3.1049

JOB |

Energies

Energy Value Units
SCF Done: -1184.06790761 Eh
Zero-point correction 0.230803 Eh
Thermal correction to Energy 0.246909 Eh
Thermal correction to Enthalpy 0.247853 Eh
Thermal correction to Gibbs Free Energy 0.186945 Eh
Sum of electronic and zero-point Energies -1183.837105 Eh
Sum of electronic and thermal Energies -1183.820999 Eh
Sum of electronic and thermal Enthalpies -1183.820055 Eh
Sum of electronic and thermal Free Energies -1183.880963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8041 -0.4109 0.5109 1.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4311 -89.3638 -104.2506 -8.9266 -1.1595 -3.1313

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