GENERAL INFO

Title: 000259271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2O3
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: -1372.16097676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3389 -2.5193 -0.0075 7.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8301 -128.3991 -129.0461 1.8811 -0.0182 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1372.16093962 Eh
Zero-point correction 0.229875 Eh
Thermal correction to Energy 0.247089 Eh
Thermal correction to Enthalpy 0.248033 Eh
Thermal correction to Gibbs Free Energy 0.183514 Eh
Sum of electronic and zero-point Energies -1371.931065 Eh
Sum of electronic and thermal Energies -1371.913851 Eh
Sum of electronic and thermal Enthalpies -1371.912907 Eh
Sum of electronic and thermal Free Energies -1371.977425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4316 2.2308 0.0033 7.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5751 -129.1757 -129.0457 -1.1693 0.0196 -0.0031

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