GENERAL INFO

Title: 000003803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1125.42947876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1895 0.7623 -0.1015 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3117 -102.0814 -95.9583 5.6022 -1.3378 0.0774

JOB |

Energies

Energy Value Units
SCF Done: -1125.42946785 Eh
Zero-point correction 0.162127 Eh
Thermal correction to Energy 0.175998 Eh
Thermal correction to Enthalpy 0.176942 Eh
Thermal correction to Gibbs Free Energy 0.121324 Eh
Sum of electronic and zero-point Energies -1125.267341 Eh
Sum of electronic and thermal Energies -1125.253470 Eh
Sum of electronic and thermal Enthalpies -1125.252526 Eh
Sum of electronic and thermal Free Energies -1125.308144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1269 0.9935 0.0362 3.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2316 -101.4181 -95.9988 8.4469 -0.0686 -0.0269

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