GENERAL INFO

Title: 000149157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84280
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: -1084.94185250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6290 -5.9518 0.1323 7.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6858 -86.8037 -85.4045 4.2688 -0.2356 -0.0787

JOB |

Energies

Energy Value Units
SCF Done: -1084.94177064 Eh
Zero-point correction 0.111066 Eh
Thermal correction to Energy 0.122540 Eh
Thermal correction to Enthalpy 0.123484 Eh
Thermal correction to Gibbs Free Energy 0.072694 Eh
Sum of electronic and zero-point Energies -1084.830704 Eh
Sum of electronic and thermal Energies -1084.819231 Eh
Sum of electronic and thermal Enthalpies -1084.818287 Eh
Sum of electronic and thermal Free Energies -1084.869077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7148 -6.5628 0.0028 7.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0560 -87.1277 -85.4098 4.0008 0.0083 -0.0156

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