GENERAL INFO

Title: 000013925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1129.76538567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9050 1.2180 -0.8769 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4621 -109.4422 -108.0218 12.4843 -3.4011 3.7629

JOB |

Energies

Energy Value Units
SCF Done: -1129.76538107 Eh
Zero-point correction 0.222545 Eh
Thermal correction to Energy 0.237441 Eh
Thermal correction to Enthalpy 0.238385 Eh
Thermal correction to Gibbs Free Energy 0.179716 Eh
Sum of electronic and zero-point Energies -1129.542836 Eh
Sum of electronic and thermal Energies -1129.527940 Eh
Sum of electronic and thermal Enthalpies -1129.526996 Eh
Sum of electronic and thermal Free Energies -1129.585665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8256 -1.3334 0.7819 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0657 -108.4779 -107.1446 -13.9046 2.9135 2.8775

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