GENERAL INFO

Title: 000255241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2N2O
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: -1452.97966749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 0.0485 -0.1897 0.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5078 -99.0711 -99.1499 3.5455 -3.8560 2.7501

JOB |

Energies

Energy Value Units
SCF Done: -1452.97963991 Eh
Zero-point correction 0.179527 Eh
Thermal correction to Energy 0.193349 Eh
Thermal correction to Enthalpy 0.194294 Eh
Thermal correction to Gibbs Free Energy 0.136011 Eh
Sum of electronic and zero-point Energies -1452.800113 Eh
Sum of electronic and thermal Energies -1452.786291 Eh
Sum of electronic and thermal Enthalpies -1452.785346 Eh
Sum of electronic and thermal Free Energies -1452.843629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2660 -0.0774 0.1856 0.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1475 -99.1093 -98.6460 -4.6177 3.6237 2.4716

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