GENERAL INFO

Title: 000246666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2N2O2
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: -1717.20939726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 -0.0164 0.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1451 -138.7045 -132.3004 -18.0125 -0.0105 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1717.20925122 Eh
Zero-point correction 0.190519 Eh
Thermal correction to Energy 0.207307 Eh
Thermal correction to Enthalpy 0.208251 Eh
Thermal correction to Gibbs Free Energy 0.144873 Eh
Sum of electronic and zero-point Energies -1717.018732 Eh
Sum of electronic and thermal Energies -1717.001944 Eh
Sum of electronic and thermal Enthalpies -1717.001000 Eh
Sum of electronic and thermal Free Energies -1717.064378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -0.0164 0.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7041 -131.1614 -132.2967 -28.9452 0.0003 0.0005

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