GENERAL INFO

Title: 000279556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12ClNO3
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: -1432.26924262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9921 -0.2848 -0.0562 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5294 -136.6820 -152.8262 -1.4820 13.5820 -10.2728

JOB |

Energies

Energy Value Units
SCF Done: -1432.26924237 Eh
Zero-point correction 0.251822 Eh
Thermal correction to Energy 0.271424 Eh
Thermal correction to Enthalpy 0.272368 Eh
Thermal correction to Gibbs Free Energy 0.201919 Eh
Sum of electronic and zero-point Energies -1432.017421 Eh
Sum of electronic and thermal Energies -1431.997818 Eh
Sum of electronic and thermal Enthalpies -1431.996874 Eh
Sum of electronic and thermal Free Energies -1432.067323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9763 -0.4356 0.2281 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8150 -152.6193 -138.7988 3.1086 -10.1450 13.0522

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