GENERAL INFO

Title: 000059753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37539
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: -1432.45677310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3521 3.8048 1.9109 5.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9537 -138.5850 -138.9167 -0.8173 -19.3142 2.1791

JOB |

Energies

Energy Value Units
SCF Done: -1432.45675959 Eh
Zero-point correction 0.263794 Eh
Thermal correction to Energy 0.284974 Eh
Thermal correction to Enthalpy 0.285918 Eh
Thermal correction to Gibbs Free Energy 0.210079 Eh
Sum of electronic and zero-point Energies -1432.192966 Eh
Sum of electronic and thermal Energies -1432.171785 Eh
Sum of electronic and thermal Enthalpies -1432.170841 Eh
Sum of electronic and thermal Free Energies -1432.246680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4366 -3.6080 -2.1309 5.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9047 -137.2141 -138.0073 -0.1951 20.3712 1.9495

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