GENERAL INFO

Title: 000287389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O4
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: -1487.73203153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4056 2.2540 -1.0677 12.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1563 -138.6226 -138.0650 -1.2161 -3.3284 -5.3904

JOB |

Energies

Energy Value Units
SCF Done: -1487.73202991 Eh
Zero-point correction 0.283554 Eh
Thermal correction to Energy 0.305047 Eh
Thermal correction to Enthalpy 0.305991 Eh
Thermal correction to Gibbs Free Energy 0.230279 Eh
Sum of electronic and zero-point Energies -1487.448476 Eh
Sum of electronic and thermal Energies -1487.426983 Eh
Sum of electronic and thermal Enthalpies -1487.426039 Eh
Sum of electronic and thermal Free Energies -1487.501751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3849 2.4917 0.7250 12.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1311 -138.3281 -137.6933 1.7067 -2.4174 5.3604

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