GENERAL INFO

Title: 000282752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO5
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: -1237.56662261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8024 -1.7165 -1.2332 8.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7575 -99.7624 -99.5967 6.8444 -8.9200 5.1886

JOB |

Energies

Energy Value Units
SCF Done: -1237.56665491 Eh
Zero-point correction 0.163006 Eh
Thermal correction to Energy 0.177688 Eh
Thermal correction to Enthalpy 0.178632 Eh
Thermal correction to Gibbs Free Energy 0.119118 Eh
Sum of electronic and zero-point Energies -1237.403649 Eh
Sum of electronic and thermal Energies -1237.388967 Eh
Sum of electronic and thermal Enthalpies -1237.388023 Eh
Sum of electronic and thermal Free Energies -1237.447537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9455 -0.0824 1.4861 8.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3359 -106.1977 -94.2790 -11.7904 -2.6027 -1.3136

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