GENERAL INFO

Title: 000059752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37548
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: -1432.45251026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2018 -2.1860 -6.0775 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6084 -137.3634 -132.8979 12.8259 4.1705 4.5268

JOB |

Energies

Energy Value Units
SCF Done: -1432.45247031 Eh
Zero-point correction 0.263640 Eh
Thermal correction to Energy 0.284946 Eh
Thermal correction to Enthalpy 0.285890 Eh
Thermal correction to Gibbs Free Energy 0.209116 Eh
Sum of electronic and zero-point Energies -1432.188830 Eh
Sum of electronic and thermal Energies -1432.167524 Eh
Sum of electronic and thermal Enthalpies -1432.166580 Eh
Sum of electronic and thermal Free Energies -1432.243354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 3.8202 5.1779 6.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6540 -133.6090 -134.0525 -14.9764 0.2774 4.6466

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