GENERAL INFO

Title: 000278028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6ClNO3
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: -1238.33415214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1568 6.2596 0.0012 8.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7008 -108.0842 -109.7979 5.7018 -0.0084 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1238.33410978 Eh
Zero-point correction 0.157887 Eh
Thermal correction to Energy 0.171661 Eh
Thermal correction to Enthalpy 0.172606 Eh
Thermal correction to Gibbs Free Energy 0.116227 Eh
Sum of electronic and zero-point Energies -1238.176223 Eh
Sum of electronic and thermal Energies -1238.162448 Eh
Sum of electronic and thermal Enthalpies -1238.161504 Eh
Sum of electronic and thermal Free Energies -1238.217882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6099 6.6727 -0.0012 8.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6589 -105.1378 -109.7978 -3.5030 -0.0086 0.0031

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