GENERAL INFO

Title: 000141209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73537
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: -934.937936253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0141 1.0296 0.0011 2.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2954 -67.8857 -70.6588 13.1035 0.0124 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -934.937939980 Eh
Zero-point correction 0.117442 Eh
Thermal correction to Energy 0.126992 Eh
Thermal correction to Enthalpy 0.127936 Eh
Thermal correction to Gibbs Free Energy 0.081528 Eh
Sum of electronic and zero-point Energies -934.820498 Eh
Sum of electronic and thermal Energies -934.810948 Eh
Sum of electronic and thermal Enthalpies -934.810004 Eh
Sum of electronic and thermal Free Energies -934.856412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2163 0.4514 -0.0011 2.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5970 -61.2541 -70.6597 -9.5332 0.0108 -0.0077

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