GENERAL INFO

Title: 000042458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1 O 4
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: -1431.18923578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1926 -5.9364 -1.2505 7.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9543 -139.8866 -132.2287 5.9540 6.3815 4.1925

JOB |

Energies

Energy Value Units
SCF Done: -1431.18917310 Eh
Zero-point correction 0.244834 Eh
Thermal correction to Energy 0.263786 Eh
Thermal correction to Enthalpy 0.264730 Eh
Thermal correction to Gibbs Free Energy 0.195685 Eh
Sum of electronic and zero-point Energies -1430.944339 Eh
Sum of electronic and thermal Energies -1430.925388 Eh
Sum of electronic and thermal Enthalpies -1430.924443 Eh
Sum of electronic and thermal Free Energies -1430.993488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4251 -5.5390 1.9124 7.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0177 -141.6150 -129.1447 -4.2718 7.4110 -3.6105

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