GENERAL INFO

Title: 000189674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1238.26317318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3937 5.4490 0.1300 7.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3351 -96.0549 -116.3971 2.1188 0.9838 -2.7257

JOB |

Energies

Energy Value Units
SCF Done: -1238.26315804 Eh
Zero-point correction 0.220527 Eh
Thermal correction to Energy 0.237379 Eh
Thermal correction to Enthalpy 0.238323 Eh
Thermal correction to Gibbs Free Energy 0.174262 Eh
Sum of electronic and zero-point Energies -1238.042631 Eh
Sum of electronic and thermal Energies -1238.025779 Eh
Sum of electronic and thermal Enthalpies -1238.024835 Eh
Sum of electronic and thermal Free Energies -1238.088896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8483 6.4187 0.2648 7.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5833 -93.4393 -116.6886 5.6285 0.0205 -1.6119

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