GENERAL INFO

Title: 000210139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 F 3 N 1 O 1
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: -1353.55554061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7481 0.6928 0.4859 3.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5292 -114.3008 -109.5663 4.3071 14.8304 4.3850

JOB |

Energies

Energy Value Units
SCF Done: -1353.55549622 Eh
Zero-point correction 0.230604 Eh
Thermal correction to Energy 0.248740 Eh
Thermal correction to Enthalpy 0.249685 Eh
Thermal correction to Gibbs Free Energy 0.180218 Eh
Sum of electronic and zero-point Energies -1353.324892 Eh
Sum of electronic and thermal Energies -1353.306756 Eh
Sum of electronic and thermal Enthalpies -1353.305812 Eh
Sum of electronic and thermal Free Energies -1353.375278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2568 1.9710 -0.5169 3.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3777 -109.7853 -110.3952 -0.5288 9.7224 -8.8802

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