GENERAL INFO

Title: 000126549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 F 1 N 2 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: -1322.72570560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3641 0.9739 -2.3569 5.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0652 -134.2398 -110.2248 -16.5722 -15.1815 8.1433

JOB |

Energies

Energy Value Units
SCF Done: -1322.72565173 Eh
Zero-point correction 0.266474 Eh
Thermal correction to Energy 0.284915 Eh
Thermal correction to Enthalpy 0.285859 Eh
Thermal correction to Gibbs Free Energy 0.215636 Eh
Sum of electronic and zero-point Energies -1322.459178 Eh
Sum of electronic and thermal Energies -1322.440737 Eh
Sum of electronic and thermal Enthalpies -1322.439792 Eh
Sum of electronic and thermal Free Energies -1322.510015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2725 -0.5624 -2.6417 5.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0486 -130.9435 -107.3178 -16.1153 16.1581 -10.1107

Report data Creative Commons License
This HTML file Creative Commons License