GENERAL INFO

Title: 000289047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183701
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: -1374.50398540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1768 -1.1080 1.8146 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8547 -135.4161 -122.0189 4.9887 -7.4606 -3.7888

JOB |

Energies

Energy Value Units
SCF Done: -1374.50394037 Eh
Zero-point correction 0.273599 Eh
Thermal correction to Energy 0.293089 Eh
Thermal correction to Enthalpy 0.294034 Eh
Thermal correction to Gibbs Free Energy 0.225148 Eh
Sum of electronic and zero-point Energies -1374.230342 Eh
Sum of electronic and thermal Energies -1374.210851 Eh
Sum of electronic and thermal Enthalpies -1374.209907 Eh
Sum of electronic and thermal Free Energies -1374.278792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2063 0.0748 -2.1079 2.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3405 -135.1456 -121.2808 -3.1579 8.7655 0.4816

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