GENERAL INFO

Title: 000294990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O
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: -1224.30469667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6262 5.0538 -0.1694 6.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0124 -107.8769 -118.9957 4.5809 -1.3315 4.0410

JOB |

Energies

Energy Value Units
SCF Done: -1224.30471481 Eh
Zero-point correction 0.266708 Eh
Thermal correction to Energy 0.284289 Eh
Thermal correction to Enthalpy 0.285233 Eh
Thermal correction to Gibbs Free Energy 0.218800 Eh
Sum of electronic and zero-point Energies -1224.038007 Eh
Sum of electronic and thermal Energies -1224.020426 Eh
Sum of electronic and thermal Enthalpies -1224.019481 Eh
Sum of electronic and thermal Free Energies -1224.085915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8281 4.9031 0.1597 6.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2227 -107.8355 -118.8751 -1.7817 -1.4610 -4.2055

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