GENERAL INFO

Title: 000295273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185579
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: -1299.45832201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1392 3.4216 0.1278 3.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1667 -117.5029 -130.8421 13.0331 -0.4654 0.0789

JOB |

Energies

Energy Value Units
SCF Done: -1299.45826710 Eh
Zero-point correction 0.270925 Eh
Thermal correction to Energy 0.289779 Eh
Thermal correction to Enthalpy 0.290723 Eh
Thermal correction to Gibbs Free Energy 0.221031 Eh
Sum of electronic and zero-point Energies -1299.187342 Eh
Sum of electronic and thermal Energies -1299.168488 Eh
Sum of electronic and thermal Enthalpies -1299.167544 Eh
Sum of electronic and thermal Free Energies -1299.237236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0020 3.4666 0.0038 3.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9620 -117.4806 -130.8518 -14.1381 -0.0062 -0.0297

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