GENERAL INFO

Title: 000298761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO3
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: -1319.30587821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7467 -0.4164 -1.1585 3.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7637 -124.2245 -109.4125 -3.5058 17.9165 -1.4540

JOB |

Energies

Energy Value Units
SCF Done: -1319.30583963 Eh
Zero-point correction 0.258677 Eh
Thermal correction to Energy 0.277154 Eh
Thermal correction to Enthalpy 0.278098 Eh
Thermal correction to Gibbs Free Energy 0.208785 Eh
Sum of electronic and zero-point Energies -1319.047163 Eh
Sum of electronic and thermal Energies -1319.028685 Eh
Sum of electronic and thermal Enthalpies -1319.027741 Eh
Sum of electronic and thermal Free Energies -1319.097054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7968 -0.2442 -1.0846 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0819 -110.7403 -119.1861 -12.6219 -8.0598 8.4726

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