GENERAL INFO

Title: 000131748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1168.25408732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4457 1.1160 3.6430 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2725 -107.1814 -108.8993 1.0151 4.2723 -1.6444

JOB |

Energies

Energy Value Units
SCF Done: -1168.25407366 Eh
Zero-point correction 0.255423 Eh
Thermal correction to Energy 0.272925 Eh
Thermal correction to Enthalpy 0.273870 Eh
Thermal correction to Gibbs Free Energy 0.208250 Eh
Sum of electronic and zero-point Energies -1167.998650 Eh
Sum of electronic and thermal Energies -1167.981148 Eh
Sum of electronic and thermal Enthalpies -1167.980204 Eh
Sum of electronic and thermal Free Energies -1168.045824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4333 2.0486 -3.2138 3.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3116 -108.7450 -108.2442 -2.5178 3.8770 2.4154

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