GENERAL INFO

Title: 000149141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 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: -1084.95113756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6533 -2.4404 0.0021 5.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7927 -94.3218 -85.5267 16.1615 -0.0123 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1084.95112078 Eh
Zero-point correction 0.111593 Eh
Thermal correction to Energy 0.122717 Eh
Thermal correction to Enthalpy 0.123661 Eh
Thermal correction to Gibbs Free Energy 0.073861 Eh
Sum of electronic and zero-point Energies -1084.839528 Eh
Sum of electronic and thermal Energies -1084.828404 Eh
Sum of electronic and thermal Enthalpies -1084.827460 Eh
Sum of electronic and thermal Free Energies -1084.877260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1108 -3.2725 -0.0021 5.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4641 -100.3906 -85.5282 -11.7526 -0.0103 -0.0069

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