GENERAL INFO

Title: 000237845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO4
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: -1162.51100736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.4580 0.0000 2.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0195 -83.4242 -91.5470 -0.0014 -0.0006 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1162.51100736 Eh
Zero-point correction 0.158127 Eh
Thermal correction to Energy 0.173306 Eh
Thermal correction to Enthalpy 0.174250 Eh
Thermal correction to Gibbs Free Energy 0.113698 Eh
Sum of electronic and zero-point Energies -1162.352880 Eh
Sum of electronic and thermal Energies -1162.337702 Eh
Sum of electronic and thermal Enthalpies -1162.336757 Eh
Sum of electronic and thermal Free Energies -1162.397310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4580 -0.0001 2.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0195 -82.4844 -91.5470 0.0000 -0.0008 -0.0008

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