GENERAL INFO

Title: 000021027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14610
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: -1009.96493312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1720 -1.4538 -1.5200 5.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2136 -74.1784 -75.1780 -0.7149 5.3556 0.7292

JOB |

Energies

Energy Value Units
SCF Done: -1009.96495265 Eh
Zero-point correction 0.121209 Eh
Thermal correction to Energy 0.131632 Eh
Thermal correction to Enthalpy 0.132576 Eh
Thermal correction to Gibbs Free Energy 0.084149 Eh
Sum of electronic and zero-point Energies -1009.843744 Eh
Sum of electronic and thermal Energies -1009.833321 Eh
Sum of electronic and thermal Enthalpies -1009.832377 Eh
Sum of electronic and thermal Free Energies -1009.880804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1709 -1.7773 1.1290 5.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5551 -73.8708 -76.0880 1.1341 5.6881 -1.3493

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