GENERAL INFO

Title: 000295290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185572
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: -1299.45572938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3095 3.9829 0.1134 5.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9571 -113.0019 -130.8311 15.8755 0.2651 0.2874

JOB |

Energies

Energy Value Units
SCF Done: -1299.45570163 Eh
Zero-point correction 0.270657 Eh
Thermal correction to Energy 0.289653 Eh
Thermal correction to Enthalpy 0.290597 Eh
Thermal correction to Gibbs Free Energy 0.220208 Eh
Sum of electronic and zero-point Energies -1299.185044 Eh
Sum of electronic and thermal Energies -1299.166049 Eh
Sum of electronic and thermal Enthalpies -1299.165105 Eh
Sum of electronic and thermal Free Energies -1299.235493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1554 -4.1074 0.0032 5.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2624 -112.5810 -130.8347 -16.5345 0.0445 0.0331

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