GENERAL INFO

Title: 000176810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 N 2 O 1
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: -1452.86609223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6052 -0.2060 -2.2669 2.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7278 -97.8956 -90.8440 0.1426 -6.9128 -5.5898

JOB |

Energies

Energy Value Units
SCF Done: -1452.86603656 Eh
Zero-point correction 0.175274 Eh
Thermal correction to Energy 0.190027 Eh
Thermal correction to Enthalpy 0.190971 Eh
Thermal correction to Gibbs Free Energy 0.131424 Eh
Sum of electronic and zero-point Energies -1452.690763 Eh
Sum of electronic and thermal Energies -1452.676010 Eh
Sum of electronic and thermal Enthalpies -1452.675065 Eh
Sum of electronic and thermal Free Energies -1452.734612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6153 -0.4715 -2.2246 2.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0484 -94.0721 -95.0199 3.2047 5.4470 6.8002

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