GENERAL INFO

Title: 000086134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1 O 5
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: -1506.42356104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6883 3.0445 -0.2015 4.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4595 -130.1605 -137.6363 -10.7407 4.7191 9.0321

JOB |

Energies

Energy Value Units
SCF Done: -1506.42353470 Eh
Zero-point correction 0.248339 Eh
Thermal correction to Energy 0.268651 Eh
Thermal correction to Enthalpy 0.269596 Eh
Thermal correction to Gibbs Free Energy 0.195962 Eh
Sum of electronic and zero-point Energies -1506.175196 Eh
Sum of electronic and thermal Energies -1506.154883 Eh
Sum of electronic and thermal Enthalpies -1506.153939 Eh
Sum of electronic and thermal Free Energies -1506.227573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7205 2.4805 -1.7269 4.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5547 -124.0868 -145.2750 -6.3587 10.1339 0.1362

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