GENERAL INFO

Title: 000015636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1048.12090872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5280 2.2342 2.0701 3.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9618 -73.2755 -82.2958 -14.3025 4.8286 -1.0282

JOB |

Energies

Energy Value Units
SCF Done: -1048.12090796 Eh
Zero-point correction 0.128866 Eh
Thermal correction to Energy 0.140218 Eh
Thermal correction to Enthalpy 0.141162 Eh
Thermal correction to Gibbs Free Energy 0.091030 Eh
Sum of electronic and zero-point Energies -1047.992042 Eh
Sum of electronic and thermal Energies -1047.980690 Eh
Sum of electronic and thermal Enthalpies -1047.979746 Eh
Sum of electronic and thermal Free Energies -1048.029878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7072 -2.1329 1.9467 3.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8242 -72.2891 -82.6091 -13.7585 -4.8679 1.4249

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