GENERAL INFO

Title: 000013268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 F 1 N 3 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: -1224.38944255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1567 -2.8514 -1.1174 3.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5322 -113.1030 -94.3888 1.9186 -7.7783 -0.1241

JOB |

Energies

Energy Value Units
SCF Done: -1224.38939555 Eh
Zero-point correction 0.222972 Eh
Thermal correction to Energy 0.239796 Eh
Thermal correction to Enthalpy 0.240740 Eh
Thermal correction to Gibbs Free Energy 0.175424 Eh
Sum of electronic and zero-point Energies -1224.166423 Eh
Sum of electronic and thermal Energies -1224.149600 Eh
Sum of electronic and thermal Enthalpies -1224.148656 Eh
Sum of electronic and thermal Free Energies -1224.213972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0875 2.4808 1.4361 3.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9038 -111.7193 -94.5886 1.4546 6.1833 -4.7155

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