GENERAL INFO

Title: 000157559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1167.07572383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4927 -2.2323 -4.4077 4.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7508 -84.8086 -107.4881 3.9729 -0.8439 6.4071

JOB |

Energies

Energy Value Units
SCF Done: -1167.07577610 Eh
Zero-point correction 0.233841 Eh
Thermal correction to Energy 0.250925 Eh
Thermal correction to Enthalpy 0.251870 Eh
Thermal correction to Gibbs Free Energy 0.186001 Eh
Sum of electronic and zero-point Energies -1166.841935 Eh
Sum of electronic and thermal Energies -1166.824851 Eh
Sum of electronic and thermal Enthalpies -1166.823907 Eh
Sum of electronic and thermal Free Energies -1166.889775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0328 -2.3340 4.2588 4.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5048 -85.2491 -106.8815 -5.0612 -1.9110 -4.9733

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