GENERAL INFO

Title: 000232370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3
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: -1280.05139998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3365 0.2911 0.0939 0.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6897 -102.9291 -120.0421 -4.5529 -1.5360 7.3315

JOB |

Energies

Energy Value Units
SCF Done: -1280.05138153 Eh
Zero-point correction 0.230186 Eh
Thermal correction to Energy 0.247425 Eh
Thermal correction to Enthalpy 0.248369 Eh
Thermal correction to Gibbs Free Energy 0.182208 Eh
Sum of electronic and zero-point Energies -1279.821195 Eh
Sum of electronic and thermal Energies -1279.803957 Eh
Sum of electronic and thermal Enthalpies -1279.803013 Eh
Sum of electronic and thermal Free Energies -1279.869174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3516 0.2878 0.0001 0.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8571 -99.7570 -122.7496 3.3010 -0.0240 0.0169

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