GENERAL INFO

Title: 000127919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 2 N 1 O 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: -866.763363335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9163 3.4168 0.0181 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8271 -88.8084 -92.2577 -15.5624 -5.4688 -1.3061

JOB |

Energies

Energy Value Units
SCF Done: -866.763332625 Eh
Zero-point correction 0.199679 Eh
Thermal correction to Energy 0.215414 Eh
Thermal correction to Enthalpy 0.216358 Eh
Thermal correction to Gibbs Free Energy 0.155743 Eh
Sum of electronic and zero-point Energies -866.563654 Eh
Sum of electronic and thermal Energies -866.547919 Eh
Sum of electronic and thermal Enthalpies -866.546974 Eh
Sum of electronic and thermal Free Energies -866.607590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8918 -3.4220 -0.0943 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7103 -88.5920 -92.3886 -15.8365 5.1432 1.8321

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