GENERAL INFO

Title: 000017211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 2
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: -934.957075576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0926 -3.7102 -0.0003 4.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7275 -69.6443 -73.7151 1.4060 -0.0027 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -934.957056533 Eh
Zero-point correction 0.119660 Eh
Thermal correction to Energy 0.129603 Eh
Thermal correction to Enthalpy 0.130547 Eh
Thermal correction to Gibbs Free Energy 0.083892 Eh
Sum of electronic and zero-point Energies -934.837397 Eh
Sum of electronic and thermal Energies -934.827454 Eh
Sum of electronic and thermal Enthalpies -934.826510 Eh
Sum of electronic and thermal Free Energies -934.873165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5069 4.1290 0.0003 4.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8636 -67.5951 -73.7153 -2.7877 0.0025 0.0016

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