GENERAL INFO

Title: 000034853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 N 2 O 4
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: -1754.44321841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -4.7349 -0.1351 4.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4990 -113.6688 -129.1099 3.9761 6.5058 -2.7120

JOB |

Energies

Energy Value Units
SCF Done: -1754.44322833 Eh
Zero-point correction 0.201052 Eh
Thermal correction to Energy 0.219147 Eh
Thermal correction to Enthalpy 0.220091 Eh
Thermal correction to Gibbs Free Energy 0.150671 Eh
Sum of electronic and zero-point Energies -1754.242176 Eh
Sum of electronic and thermal Energies -1754.224081 Eh
Sum of electronic and thermal Enthalpies -1754.223137 Eh
Sum of electronic and thermal Free Energies -1754.292558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6426 -4.2647 1.9988 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3054 -117.7161 -123.7935 3.0193 5.7279 -8.0525

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