GENERAL INFO

Title: 000077738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 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: -1009.98525021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 -5.1373 -0.0006 6.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6158 -68.2336 -76.2760 3.3514 -0.0016 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1009.98518310 Eh
Zero-point correction 0.121369 Eh
Thermal correction to Energy 0.132397 Eh
Thermal correction to Enthalpy 0.133342 Eh
Thermal correction to Gibbs Free Energy 0.083585 Eh
Sum of electronic and zero-point Energies -1009.863814 Eh
Sum of electronic and thermal Energies -1009.852786 Eh
Sum of electronic and thermal Enthalpies -1009.851841 Eh
Sum of electronic and thermal Free Energies -1009.901599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1529 5.6231 -0.0006 6.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2841 -66.3680 -76.2753 -1.9762 0.0021 -0.0020

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