GENERAL INFO

Title: 000283529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O2
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: -1184.10846024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3956 -1.3930 2.2581 5.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6655 -122.3742 -107.2443 2.3278 -7.1504 5.3100

JOB |

Energies

Energy Value Units
SCF Done: -1184.10849299 Eh
Zero-point correction 0.231072 Eh
Thermal correction to Energy 0.247397 Eh
Thermal correction to Enthalpy 0.248341 Eh
Thermal correction to Gibbs Free Energy 0.186327 Eh
Sum of electronic and zero-point Energies -1183.877421 Eh
Sum of electronic and thermal Energies -1183.861096 Eh
Sum of electronic and thermal Enthalpies -1183.860152 Eh
Sum of electronic and thermal Free Energies -1183.922166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6334 1.0372 1.9545 5.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6382 -121.7205 -105.8609 3.8582 6.7817 -3.3259

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