GENERAL INFO

Title: 000057687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 N 3 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: -1580.86378721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3256 -6.7427 0.5352 6.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3394 -157.3653 -162.6389 10.5280 4.7810 -0.3714

JOB |

Energies

Energy Value Units
SCF Done: -1580.86378707 Eh
Zero-point correction 0.290573 Eh
Thermal correction to Energy 0.313279 Eh
Thermal correction to Enthalpy 0.314223 Eh
Thermal correction to Gibbs Free Energy 0.233752 Eh
Sum of electronic and zero-point Energies -1580.573214 Eh
Sum of electronic and thermal Energies -1580.550508 Eh
Sum of electronic and thermal Enthalpies -1580.549564 Eh
Sum of electronic and thermal Free Energies -1580.630035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4843 -6.7429 0.3935 6.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2136 -158.0529 -162.6835 13.7478 4.7595 -0.1644

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