GENERAL INFO

Title: 000213793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClFN2
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: -1173.38370006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5538 -3.0864 0.3012 5.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0133 -104.2378 -103.8718 1.0772 -2.4876 -1.0651

JOB |

Energies

Energy Value Units
SCF Done: -1173.38374027 Eh
Zero-point correction 0.264932 Eh
Thermal correction to Energy 0.281923 Eh
Thermal correction to Enthalpy 0.282868 Eh
Thermal correction to Gibbs Free Energy 0.218181 Eh
Sum of electronic and zero-point Energies -1173.118808 Eh
Sum of electronic and thermal Energies -1173.101817 Eh
Sum of electronic and thermal Enthalpies -1173.100873 Eh
Sum of electronic and thermal Free Energies -1173.165560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8514 2.5390 -0.6032 5.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3756 -103.9730 -104.2516 2.1467 1.2512 0.2486

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