GENERAL INFO

Title: 000039937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 2 O 3
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: -1450.67243896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5859 4.7460 5.0053 6.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0421 -153.7705 -136.0895 16.4928 4.7247 0.7637

JOB |

Energies

Energy Value Units
SCF Done: -1450.67247920 Eh
Zero-point correction 0.285817 Eh
Thermal correction to Energy 0.306247 Eh
Thermal correction to Enthalpy 0.307191 Eh
Thermal correction to Gibbs Free Energy 0.235739 Eh
Sum of electronic and zero-point Energies -1450.386663 Eh
Sum of electronic and thermal Energies -1450.366232 Eh
Sum of electronic and thermal Enthalpies -1450.365288 Eh
Sum of electronic and thermal Free Energies -1450.436740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5792 4.2821 5.4089 6.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3199 -148.2388 -135.3061 20.8397 6.5857 0.2309

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