GENERAL INFO

Title: 000258694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2O2
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: -1718.37423051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6050 0.6616 0.0829 3.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4632 -127.8254 -134.1285 13.5806 0.2758 0.4737

JOB |

Energies

Energy Value Units
SCF Done: -1718.37423728 Eh
Zero-point correction 0.211194 Eh
Thermal correction to Energy 0.229046 Eh
Thermal correction to Enthalpy 0.229991 Eh
Thermal correction to Gibbs Free Energy 0.161125 Eh
Sum of electronic and zero-point Energies -1718.163043 Eh
Sum of electronic and thermal Energies -1718.145191 Eh
Sum of electronic and thermal Enthalpies -1718.144247 Eh
Sum of electronic and thermal Free Energies -1718.213112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6073 -0.6538 0.0195 3.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1110 -127.6540 -134.1636 12.9403 0.1701 -0.3154

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