GENERAL INFO

Title: 000266583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO5
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: -1236.38007493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9373 -2.3508 -3.6307 5.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6677 -105.6356 -105.6472 4.2617 -14.8548 -0.1242

JOB |

Energies

Energy Value Units
SCF Done: -1236.38007144 Eh
Zero-point correction 0.140104 Eh
Thermal correction to Energy 0.154705 Eh
Thermal correction to Enthalpy 0.155649 Eh
Thermal correction to Gibbs Free Energy 0.095727 Eh
Sum of electronic and zero-point Energies -1236.239967 Eh
Sum of electronic and thermal Energies -1236.225367 Eh
Sum of electronic and thermal Enthalpies -1236.224423 Eh
Sum of electronic and thermal Free Energies -1236.284345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8515 -1.4765 -3.2128 5.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7413 -105.5535 -102.9611 -6.2368 -15.7671 4.5312

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