GENERAL INFO

Title: 000288543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO3
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: -1163.50327760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5320 -8.2119 -0.0007 8.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0004 -102.2579 -100.2581 -0.0486 0.0015 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1163.50324017 Eh
Zero-point correction 0.168600 Eh
Thermal correction to Energy 0.182703 Eh
Thermal correction to Enthalpy 0.183647 Eh
Thermal correction to Gibbs Free Energy 0.126508 Eh
Sum of electronic and zero-point Energies -1163.334641 Eh
Sum of electronic and thermal Energies -1163.320537 Eh
Sum of electronic and thermal Enthalpies -1163.319593 Eh
Sum of electronic and thermal Free Energies -1163.376732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3980 7.7826 -0.0007 8.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4828 -100.7194 -100.2588 0.1071 -0.0016 -0.0012

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