GENERAL INFO

Title: 000117050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 2 O 3
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: -1218.81868281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3457 2.5176 2.9652 4.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5674 -94.0904 -104.3018 11.5548 7.8850 -0.6904

JOB |

Energies

Energy Value Units
SCF Done: -1218.81862513 Eh
Zero-point correction 0.184216 Eh
Thermal correction to Energy 0.200131 Eh
Thermal correction to Enthalpy 0.201075 Eh
Thermal correction to Gibbs Free Energy 0.139567 Eh
Sum of electronic and zero-point Energies -1218.634409 Eh
Sum of electronic and thermal Energies -1218.618494 Eh
Sum of electronic and thermal Enthalpies -1218.617550 Eh
Sum of electronic and thermal Free Energies -1218.679058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3248 2.0520 -3.3192 4.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2262 -98.1574 -101.9206 -13.3561 7.8390 -1.3500

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