GENERAL INFO

Title: 000278318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8ClNO3
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: -1315.77660540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5416 -0.8508 -0.0351 4.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6116 -124.0257 -122.9893 6.0662 0.0680 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1315.77660915 Eh
Zero-point correction 0.194049 Eh
Thermal correction to Energy 0.209425 Eh
Thermal correction to Enthalpy 0.210369 Eh
Thermal correction to Gibbs Free Energy 0.150653 Eh
Sum of electronic and zero-point Energies -1315.582561 Eh
Sum of electronic and thermal Energies -1315.567184 Eh
Sum of electronic and thermal Enthalpies -1315.566240 Eh
Sum of electronic and thermal Free Energies -1315.625956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5741 -0.6545 0.0008 4.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3289 -124.5182 -122.9887 6.3016 -0.0357 0.0018

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