GENERAL INFO

Title: 000291852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N2O2
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: -1566.04823457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3897 4.2645 -2.3258 6.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7927 -114.6512 -111.2171 9.9340 -3.3789 4.0287

JOB |

Energies

Energy Value Units
SCF Done: -1566.04825443 Eh
Zero-point correction 0.188564 Eh
Thermal correction to Energy 0.203220 Eh
Thermal correction to Enthalpy 0.204164 Eh
Thermal correction to Gibbs Free Energy 0.145579 Eh
Sum of electronic and zero-point Energies -1565.859690 Eh
Sum of electronic and thermal Energies -1565.845034 Eh
Sum of electronic and thermal Enthalpies -1565.844090 Eh
Sum of electronic and thermal Free Energies -1565.902676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9913 -5.1027 -0.9473 6.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8611 -115.6966 -109.0676 -12.9082 -3.9731 -1.5527

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