GENERAL INFO

Title: 000197805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 F 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: -1343.52708912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0936 3.6450 1.8049 4.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2848 -126.3376 -108.7078 -15.4442 -9.9987 11.6212

JOB |

Energies

Energy Value Units
SCF Done: -1343.52704682 Eh
Zero-point correction 0.260603 Eh
Thermal correction to Energy 0.279942 Eh
Thermal correction to Enthalpy 0.280886 Eh
Thermal correction to Gibbs Free Energy 0.208381 Eh
Sum of electronic and zero-point Energies -1343.266444 Eh
Sum of electronic and thermal Energies -1343.247105 Eh
Sum of electronic and thermal Enthalpies -1343.246161 Eh
Sum of electronic and thermal Free Energies -1343.318666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0388 -3.7682 1.6035 4.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7963 -126.0148 -107.4124 -15.8935 8.9073 -12.8165

Report data Creative Commons License
This HTML file Creative Commons License