GENERAL INFO

Title: 000282215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2O2
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: -1570.94776626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0957 2.7185 -0.0265 4.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5049 -123.1273 -111.9556 0.8364 0.0388 0.1589

JOB |

Energies

Energy Value Units
SCF Done: -1570.94775223 Eh
Zero-point correction 0.196711 Eh
Thermal correction to Energy 0.211083 Eh
Thermal correction to Enthalpy 0.212027 Eh
Thermal correction to Gibbs Free Energy 0.154697 Eh
Sum of electronic and zero-point Energies -1570.751041 Eh
Sum of electronic and thermal Energies -1570.736669 Eh
Sum of electronic and thermal Enthalpies -1570.735725 Eh
Sum of electronic and thermal Free Energies -1570.793055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1502 2.6552 -0.0200 4.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2713 -123.8767 -111.9548 0.8789 0.0424 0.1380

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