GENERAL INFO

Title: 000195696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 N 1 O 4
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: -1238.68539282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 1.1882 0.8062 1.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5464 -78.4216 -109.5470 -0.8044 -2.7527 -2.6477

JOB |

Energies

Energy Value Units
SCF Done: -1238.68539001 Eh
Zero-point correction 0.173137 Eh
Thermal correction to Energy 0.188210 Eh
Thermal correction to Enthalpy 0.189154 Eh
Thermal correction to Gibbs Free Energy 0.128350 Eh
Sum of electronic and zero-point Energies -1238.512253 Eh
Sum of electronic and thermal Energies -1238.497180 Eh
Sum of electronic and thermal Enthalpies -1238.496236 Eh
Sum of electronic and thermal Free Energies -1238.557040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -1.2545 -0.7919 1.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0241 -79.1587 -109.5138 5.4139 2.8091 -3.6085

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