GENERAL INFO

Title: 000042303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1185.25959894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8238 0.8010 -0.2679 1.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9906 -109.0739 -107.9663 -14.0990 2.4656 -0.7070

JOB |

Energies

Energy Value Units
SCF Done: -1185.25965727 Eh
Zero-point correction 0.253269 Eh
Thermal correction to Energy 0.270245 Eh
Thermal correction to Enthalpy 0.271189 Eh
Thermal correction to Gibbs Free Energy 0.207108 Eh
Sum of electronic and zero-point Energies -1185.006388 Eh
Sum of electronic and thermal Energies -1184.989412 Eh
Sum of electronic and thermal Enthalpies -1184.988468 Eh
Sum of electronic and thermal Free Energies -1185.052550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1390 -0.1037 0.2908 1.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3938 -95.0137 -108.0643 -2.0213 1.4047 2.1457

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