GENERAL INFO

Title: 000259764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160004
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: -1795.41727805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2511 -0.6783 3.9827 4.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6417 -151.0416 -139.5140 -1.5308 1.0294 -1.4095

JOB |

Energies

Energy Value Units
SCF Done: -1795.41725090 Eh
Zero-point correction 0.229817 Eh
Thermal correction to Energy 0.248016 Eh
Thermal correction to Enthalpy 0.248960 Eh
Thermal correction to Gibbs Free Energy 0.180150 Eh
Sum of electronic and zero-point Energies -1795.187434 Eh
Sum of electronic and thermal Energies -1795.169235 Eh
Sum of electronic and thermal Enthalpies -1795.168291 Eh
Sum of electronic and thermal Free Energies -1795.237101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9305 -4.2030 0.0104 4.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9791 -138.1532 -151.2180 2.6693 0.0180 -0.0774

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