GENERAL INFO

Title: 000154975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97284
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: -1450.68953917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9790 -6.3870 -0.1791 6.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3310 -137.0360 -142.9023 22.5296 -3.4587 3.2886

JOB |

Energies

Energy Value Units
SCF Done: -1450.68950323 Eh
Zero-point correction 0.285564 Eh
Thermal correction to Energy 0.306866 Eh
Thermal correction to Enthalpy 0.307810 Eh
Thermal correction to Gibbs Free Energy 0.233118 Eh
Sum of electronic and zero-point Energies -1450.403939 Eh
Sum of electronic and thermal Energies -1450.382637 Eh
Sum of electronic and thermal Enthalpies -1450.381693 Eh
Sum of electronic and thermal Free Energies -1450.456386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0526 4.0286 0.1750 6.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0314 -104.1199 -142.9415 -12.8730 4.7631 0.2745

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