GENERAL INFO

Title: 000201680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1507.65213950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6030 -3.6103 -1.1150 5.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8609 -118.7091 -143.0136 -8.3961 3.2641 3.8150

JOB |

Energies

Energy Value Units
SCF Done: -1507.65212664 Eh
Zero-point correction 0.271361 Eh
Thermal correction to Energy 0.292988 Eh
Thermal correction to Enthalpy 0.293932 Eh
Thermal correction to Gibbs Free Energy 0.217553 Eh
Sum of electronic and zero-point Energies -1507.380766 Eh
Sum of electronic and thermal Energies -1507.359139 Eh
Sum of electronic and thermal Enthalpies -1507.358195 Eh
Sum of electronic and thermal Free Energies -1507.434574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3655 3.9563 -0.8700 5.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0268 -119.7821 -143.5022 -8.2870 -3.4427 -2.8395

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