GENERAL INFO

Title: 000059754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 1 O 4
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: -1432.45641932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9009 -3.3315 -1.9152 6.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2839 -134.4430 -137.8890 6.4283 12.1079 -1.1213

JOB |

Energies

Energy Value Units
SCF Done: -1432.45641899 Eh
Zero-point correction 0.263616 Eh
Thermal correction to Energy 0.284891 Eh
Thermal correction to Enthalpy 0.285835 Eh
Thermal correction to Gibbs Free Energy 0.209264 Eh
Sum of electronic and zero-point Energies -1432.192803 Eh
Sum of electronic and thermal Energies -1432.171528 Eh
Sum of electronic and thermal Enthalpies -1432.170584 Eh
Sum of electronic and thermal Free Energies -1432.247155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8829 -3.2605 -2.0766 6.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9793 -133.5892 -137.8328 7.3019 13.0367 -0.6287

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