GENERAL INFO

Title: 000153351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 N 2 O 2
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: -1528.10921901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9508 2.1658 -2.9015 4.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7495 -98.9643 -93.4979 -8.9029 8.3178 8.2783

JOB |

Energies

Energy Value Units
SCF Done: -1528.10919855 Eh
Zero-point correction 0.181858 Eh
Thermal correction to Energy 0.197470 Eh
Thermal correction to Enthalpy 0.198414 Eh
Thermal correction to Gibbs Free Energy 0.137001 Eh
Sum of electronic and zero-point Energies -1527.927341 Eh
Sum of electronic and thermal Energies -1527.911728 Eh
Sum of electronic and thermal Enthalpies -1527.910784 Eh
Sum of electronic and thermal Free Energies -1527.972197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6509 -0.1466 3.1407 4.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9265 -93.5899 -105.8588 5.4453 -9.3420 10.1438

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