GENERAL INFO

Title: 000190671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114199
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: -1450.70310100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5257 -2.0416 3.2029 4.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9974 -116.9784 -141.4626 -3.3405 10.4683 -2.6564

JOB |

Energies

Energy Value Units
SCF Done: -1450.70313965 Eh
Zero-point correction 0.285167 Eh
Thermal correction to Energy 0.306612 Eh
Thermal correction to Enthalpy 0.307556 Eh
Thermal correction to Gibbs Free Energy 0.230234 Eh
Sum of electronic and zero-point Energies -1450.417973 Eh
Sum of electronic and thermal Energies -1450.396528 Eh
Sum of electronic and thermal Enthalpies -1450.395584 Eh
Sum of electronic and thermal Free Energies -1450.472906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0200 1.8365 -3.5123 4.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4768 -119.4920 -138.8505 0.4562 -12.4903 -3.0860

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