GENERAL INFO

Title: 000295293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O3
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: -1412.68414399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 2.9917 -0.0007 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6992 -118.4558 -140.2405 30.1776 -0.0025 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1412.68414447 Eh
Zero-point correction 0.280505 Eh
Thermal correction to Energy 0.301400 Eh
Thermal correction to Enthalpy 0.302344 Eh
Thermal correction to Gibbs Free Energy 0.226841 Eh
Sum of electronic and zero-point Energies -1412.403639 Eh
Sum of electronic and thermal Energies -1412.382744 Eh
Sum of electronic and thermal Enthalpies -1412.381800 Eh
Sum of electronic and thermal Free Energies -1412.457304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -2.9917 0.0007 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7250 -117.6985 -140.2405 -29.1332 0.0023 -0.0042

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