GENERAL INFO

Title: 000243731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11Cl2NO3
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: -1511.03269070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3840 1.9034 0.2193 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8270 -93.3353 -96.5570 3.4107 -2.1437 0.4548

JOB |

Energies

Energy Value Units
SCF Done: -1511.03256052 Eh
Zero-point correction 0.186120 Eh
Thermal correction to Energy 0.200656 Eh
Thermal correction to Enthalpy 0.201600 Eh
Thermal correction to Gibbs Free Energy 0.141984 Eh
Sum of electronic and zero-point Energies -1510.846441 Eh
Sum of electronic and thermal Energies -1510.831904 Eh
Sum of electronic and thermal Enthalpies -1510.830960 Eh
Sum of electronic and thermal Free Energies -1510.890577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5432 1.3947 1.2558 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2087 -95.3139 -94.3968 -4.6126 -2.1627 1.4293

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