GENERAL INFO

Title: 000295133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O3
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: -1374.58464945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2620 8.7858 -0.6511 8.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3202 -120.3575 -135.7161 -9.2064 2.0098 -1.8585

JOB |

Energies

Energy Value Units
SCF Done: -1374.58470718 Eh
Zero-point correction 0.274755 Eh
Thermal correction to Energy 0.294817 Eh
Thermal correction to Enthalpy 0.295761 Eh
Thermal correction to Gibbs Free Energy 0.224381 Eh
Sum of electronic and zero-point Energies -1374.309952 Eh
Sum of electronic and thermal Energies -1374.289890 Eh
Sum of electronic and thermal Enthalpies -1374.288946 Eh
Sum of electronic and thermal Free Energies -1374.360326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6057 8.7928 -0.0043 8.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8327 -116.8036 -135.9532 8.5671 0.3216 -0.0524

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