GENERAL INFO

Title: 000259765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Cl2N2O
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: -1795.41895767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9448 4.2318 0.0309 5.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7741 -143.1923 -151.1912 2.0390 -0.0918 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -1795.41895761 Eh
Zero-point correction 0.229677 Eh
Thermal correction to Energy 0.247929 Eh
Thermal correction to Enthalpy 0.248873 Eh
Thermal correction to Gibbs Free Energy 0.179818 Eh
Sum of electronic and zero-point Energies -1795.189280 Eh
Sum of electronic and thermal Energies -1795.171028 Eh
Sum of electronic and thermal Enthalpies -1795.170084 Eh
Sum of electronic and thermal Free Energies -1795.239140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9430 -4.2332 -0.0093 5.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8476 -142.8220 -151.1917 -0.9211 -0.0150 -0.0399

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