GENERAL INFO

Title: 000015786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1201.45232156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4973 -1.5130 -0.2223 4.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0202 -101.6806 -101.5366 4.6023 4.7250 -3.2702

JOB |

Energies

Energy Value Units
SCF Done: -1201.45233931 Eh
Zero-point correction 0.173203 Eh
Thermal correction to Energy 0.187358 Eh
Thermal correction to Enthalpy 0.188302 Eh
Thermal correction to Gibbs Free Energy 0.129637 Eh
Sum of electronic and zero-point Energies -1201.279136 Eh
Sum of electronic and thermal Energies -1201.264981 Eh
Sum of electronic and thermal Enthalpies -1201.264037 Eh
Sum of electronic and thermal Free Energies -1201.322702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3933 1.8049 0.0808 4.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5449 -102.6147 -101.0118 -7.7731 -3.8232 -3.4062

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