GENERAL INFO

Title: 000218261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClN2O3
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: -1410.26506747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1378 -2.8424 -1.7561 3.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1787 -153.0923 -132.8801 2.7486 9.4708 -0.7861

JOB |

Energies

Energy Value Units
SCF Done: -1410.26506047 Eh
Zero-point correction 0.235819 Eh
Thermal correction to Energy 0.253992 Eh
Thermal correction to Enthalpy 0.254936 Eh
Thermal correction to Gibbs Free Energy 0.188414 Eh
Sum of electronic and zero-point Energies -1410.029242 Eh
Sum of electronic and thermal Energies -1410.011069 Eh
Sum of electronic and thermal Enthalpies -1410.010124 Eh
Sum of electronic and thermal Free Energies -1410.076646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2697 3.0401 -1.2670 3.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5536 -153.9075 -133.4202 5.9960 -8.7934 -2.4132

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