GENERAL INFO

Title: 000293780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190270
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: -1299.45558375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5464 1.2098 0.8918 2.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7930 -128.3445 -117.5854 12.5162 1.3047 6.7143

JOB |

Energies

Energy Value Units
SCF Done: -1299.45556855 Eh
Zero-point correction 0.272118 Eh
Thermal correction to Energy 0.290374 Eh
Thermal correction to Enthalpy 0.291318 Eh
Thermal correction to Gibbs Free Energy 0.222644 Eh
Sum of electronic and zero-point Energies -1299.183451 Eh
Sum of electronic and thermal Energies -1299.165195 Eh
Sum of electronic and thermal Enthalpies -1299.164250 Eh
Sum of electronic and thermal Free Energies -1299.232925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4886 -1.4296 -0.6247 2.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8143 -124.3109 -120.2801 -12.4633 1.4256 7.5233

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