GENERAL INFO

Title: 000234597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2O4
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: -1179.75535249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9342 -0.9543 0.1288 5.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3858 -93.6182 -91.5396 -11.4129 1.8885 0.2552

JOB |

Energies

Energy Value Units
SCF Done: -1179.75534106 Eh
Zero-point correction 0.169637 Eh
Thermal correction to Energy 0.185430 Eh
Thermal correction to Enthalpy 0.186374 Eh
Thermal correction to Gibbs Free Energy 0.123579 Eh
Sum of electronic and zero-point Energies -1179.585704 Eh
Sum of electronic and thermal Energies -1179.569911 Eh
Sum of electronic and thermal Enthalpies -1179.568967 Eh
Sum of electronic and thermal Free Energies -1179.631762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5584 -2.1202 -0.0020 5.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8820 -97.1808 -91.5112 5.6214 -0.0755 0.0788

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