GENERAL INFO

Title: 000237102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O2
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: -1299.40387658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4688 -2.7067 0.9269 3.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6328 -139.1599 -122.1583 -9.9835 0.7206 -2.2480

JOB |

Energies

Energy Value Units
SCF Done: -1299.40386730 Eh
Zero-point correction 0.272175 Eh
Thermal correction to Energy 0.289613 Eh
Thermal correction to Enthalpy 0.290557 Eh
Thermal correction to Gibbs Free Energy 0.226555 Eh
Sum of electronic and zero-point Energies -1299.131693 Eh
Sum of electronic and thermal Energies -1299.114254 Eh
Sum of electronic and thermal Enthalpies -1299.113310 Eh
Sum of electronic and thermal Free Energies -1299.177312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4191 -2.8564 -0.4151 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9720 -137.1208 -123.5178 9.6430 -1.0517 5.3311

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