GENERAL INFO

Title: 000241336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146613
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: -1511.11872206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6566 0.0108 0.0563 3.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0025 -103.2562 -95.6364 4.2117 -2.9132 1.5119

JOB |

Energies

Energy Value Units
SCF Done: -1511.11874418 Eh
Zero-point correction 0.187395 Eh
Thermal correction to Energy 0.201848 Eh
Thermal correction to Enthalpy 0.202792 Eh
Thermal correction to Gibbs Free Energy 0.143507 Eh
Sum of electronic and zero-point Energies -1510.931350 Eh
Sum of electronic and thermal Energies -1510.916896 Eh
Sum of electronic and thermal Enthalpies -1510.915952 Eh
Sum of electronic and thermal Free Energies -1510.975237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5029 1.0493 0.0425 3.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2951 -100.3178 -95.4621 7.1832 2.4077 -0.1915

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