GENERAL INFO

Title: 000035437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1244.35701879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 5.5302 -1.4256 5.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9245 -116.9703 -115.2443 26.4584 -3.6245 -5.2040

JOB |

Energies

Energy Value Units
SCF Done: -1244.35701867 Eh
Zero-point correction 0.268624 Eh
Thermal correction to Energy 0.287153 Eh
Thermal correction to Enthalpy 0.288097 Eh
Thermal correction to Gibbs Free Energy 0.218913 Eh
Sum of electronic and zero-point Energies -1244.088395 Eh
Sum of electronic and thermal Energies -1244.069866 Eh
Sum of electronic and thermal Enthalpies -1244.068922 Eh
Sum of electronic and thermal Free Energies -1244.138106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6717 5.5340 -1.3494 5.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5828 -115.8802 -115.3923 27.4086 -3.4295 -5.1560

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