GENERAL INFO

Title: 000196571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 F 1 N 1 O 8
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: -1184.98905824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9099 -4.2265 0.2937 5.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5577 -126.7407 -121.0463 10.5674 -16.1700 9.0500

JOB |

Energies

Energy Value Units
SCF Done: -1184.98904654 Eh
Zero-point correction 0.299702 Eh
Thermal correction to Energy 0.322972 Eh
Thermal correction to Enthalpy 0.323916 Eh
Thermal correction to Gibbs Free Energy 0.244392 Eh
Sum of electronic and zero-point Energies -1184.689345 Eh
Sum of electronic and thermal Energies -1184.666075 Eh
Sum of electronic and thermal Enthalpies -1184.665131 Eh
Sum of electronic and thermal Free Energies -1184.744654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7096 4.3823 -0.5178 5.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9827 -124.8276 -121.1412 -10.1463 16.9854 8.0130

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