GENERAL INFO

Title: 000211136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O3
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: -1065.29641862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8870 7.0257 -0.0562 8.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9660 -84.5032 -80.4560 -1.5106 -0.0185 0.1282

JOB |

Energies

Energy Value Units
SCF Done: -1065.29641204 Eh
Zero-point correction 0.135875 Eh
Thermal correction to Energy 0.148784 Eh
Thermal correction to Enthalpy 0.149729 Eh
Thermal correction to Gibbs Free Energy 0.094061 Eh
Sum of electronic and zero-point Energies -1065.160537 Eh
Sum of electronic and thermal Energies -1065.147628 Eh
Sum of electronic and thermal Enthalpies -1065.146683 Eh
Sum of electronic and thermal Free Energies -1065.202351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9505 -6.9904 -0.0021 8.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4071 -81.6502 -80.4524 -1.0799 0.0265 -0.0164

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