GENERAL INFO

Title: 000118591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1239.51188853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1622 -1.7278 -4.0874 6.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9228 -113.1859 -110.6376 -15.3388 -2.6820 -1.3078

JOB |

Energies

Energy Value Units
SCF Done: -1239.51186968 Eh
Zero-point correction 0.178763 Eh
Thermal correction to Energy 0.193864 Eh
Thermal correction to Enthalpy 0.194808 Eh
Thermal correction to Gibbs Free Energy 0.134114 Eh
Sum of electronic and zero-point Energies -1239.333107 Eh
Sum of electronic and thermal Energies -1239.318006 Eh
Sum of electronic and thermal Enthalpies -1239.317062 Eh
Sum of electronic and thermal Free Energies -1239.377756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4532 3.2593 2.5606 6.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2216 -112.6406 -110.3183 15.0926 -5.6005 0.2779

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