GENERAL INFO

Title: 000174124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 F 1 N 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: -1148.94254813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5151 0.1116 2.5148 4.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5652 -97.7937 -101.6396 -7.3689 -11.9199 -0.3266

JOB |

Energies

Energy Value Units
SCF Done: -1148.94255431 Eh
Zero-point correction 0.204899 Eh
Thermal correction to Energy 0.218695 Eh
Thermal correction to Enthalpy 0.219639 Eh
Thermal correction to Gibbs Free Energy 0.162937 Eh
Sum of electronic and zero-point Energies -1148.737656 Eh
Sum of electronic and thermal Energies -1148.723859 Eh
Sum of electronic and thermal Enthalpies -1148.722915 Eh
Sum of electronic and thermal Free Energies -1148.779617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4822 0.1421 2.5585 4.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6151 -96.4086 -102.0814 -8.4072 12.1237 -0.1183

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