GENERAL INFO

Title: 000002734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76
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: -1008.89126648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1106 3.4232 -0.0001 4.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9859 -69.1929 -76.5932 -6.4644 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1008.89128767 Eh
Zero-point correction 0.101640 Eh
Thermal correction to Energy 0.111192 Eh
Thermal correction to Enthalpy 0.112136 Eh
Thermal correction to Gibbs Free Energy 0.066497 Eh
Sum of electronic and zero-point Energies -1008.789647 Eh
Sum of electronic and thermal Energies -1008.780096 Eh
Sum of electronic and thermal Enthalpies -1008.779152 Eh
Sum of electronic and thermal Free Energies -1008.824791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3720 -3.1663 0.0001 4.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3470 -69.0212 -76.5930 6.3647 0.0004 -0.0005

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