GENERAL INFO

Title: 000219161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO3
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: -1242.02093884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3161 3.7028 1.0480 4.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0235 -106.0627 -112.3513 -8.7499 -1.2257 1.2990

JOB |

Energies

Energy Value Units
SCF Done: -1242.02091806 Eh
Zero-point correction 0.224181 Eh
Thermal correction to Energy 0.240529 Eh
Thermal correction to Enthalpy 0.241473 Eh
Thermal correction to Gibbs Free Energy 0.177719 Eh
Sum of electronic and zero-point Energies -1241.796737 Eh
Sum of electronic and thermal Energies -1241.780389 Eh
Sum of electronic and thermal Enthalpies -1241.779445 Eh
Sum of electronic and thermal Free Energies -1241.843199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4100 3.7743 0.3495 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8756 -105.6703 -112.6618 -7.9450 0.5533 0.0993

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