GENERAL INFO

Title: 000211186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2N2O2
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: -1488.79815491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0651 1.7712 2.4371 3.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8910 -99.4974 -94.9101 -5.0216 7.1459 -1.4910

JOB |

Energies

Energy Value Units
SCF Done: -1488.79815924 Eh
Zero-point correction 0.152565 Eh
Thermal correction to Energy 0.167536 Eh
Thermal correction to Enthalpy 0.168480 Eh
Thermal correction to Gibbs Free Energy 0.108493 Eh
Sum of electronic and zero-point Energies -1488.645594 Eh
Sum of electronic and thermal Energies -1488.630623 Eh
Sum of electronic and thermal Enthalpies -1488.629679 Eh
Sum of electronic and thermal Free Energies -1488.689666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0722 1.7723 2.4361 3.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6380 -100.5050 -94.9380 -4.8383 6.7001 -1.6693

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