GENERAL INFO

Title: 000014653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 F 1 N 2 O 2
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: -1324.87190237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3788 -0.8280 1.4067 1.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3919 -126.4333 -105.0301 5.0304 -8.4422 2.6089

JOB |

Energies

Energy Value Units
SCF Done: -1324.87186429 Eh
Zero-point correction 0.295950 Eh
Thermal correction to Energy 0.315372 Eh
Thermal correction to Enthalpy 0.316317 Eh
Thermal correction to Gibbs Free Energy 0.244592 Eh
Sum of electronic and zero-point Energies -1324.575914 Eh
Sum of electronic and thermal Energies -1324.556492 Eh
Sum of electronic and thermal Enthalpies -1324.555548 Eh
Sum of electronic and thermal Free Energies -1324.627273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 -0.5335 1.5730 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5911 -124.9010 -108.1879 3.8715 -10.6821 8.0041

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