GENERAL INFO

Title: 000198126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 O 3
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: -1358.56295257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1172 -1.4753 0.9494 2.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7530 -126.1061 -127.6958 9.6568 6.1877 -4.2959

JOB |

Energies

Energy Value Units
SCF Done: -1358.56289751 Eh
Zero-point correction 0.284183 Eh
Thermal correction to Energy 0.305127 Eh
Thermal correction to Enthalpy 0.306071 Eh
Thermal correction to Gibbs Free Energy 0.232331 Eh
Sum of electronic and zero-point Energies -1358.278714 Eh
Sum of electronic and thermal Energies -1358.257771 Eh
Sum of electronic and thermal Enthalpies -1358.256826 Eh
Sum of electronic and thermal Free Energies -1358.330567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1377 -0.9000 1.4762 2.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5926 -129.9776 -125.9650 7.6672 9.4881 -4.8516

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