GENERAL INFO

Title: 000008502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1008.80087259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5657 -0.1072 -0.0015 0.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6392 -71.1087 -74.5456 2.0556 -0.0020 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1008.80086108 Eh
Zero-point correction 0.099853 Eh
Thermal correction to Energy 0.110073 Eh
Thermal correction to Enthalpy 0.111017 Eh
Thermal correction to Gibbs Free Energy 0.062120 Eh
Sum of electronic and zero-point Energies -1008.701008 Eh
Sum of electronic and thermal Energies -1008.690788 Eh
Sum of electronic and thermal Enthalpies -1008.689844 Eh
Sum of electronic and thermal Free Energies -1008.738741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5726 -0.0614 0.0015 0.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4901 -71.6719 -74.5457 -4.6939 -0.0026 0.0011

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