GENERAL INFO

Title: 000051273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 3 N 2 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: -1059.32053791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3352 -3.8825 -2.2593 4.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7140 -100.7562 -108.8878 -7.3400 -2.0204 2.7560

JOB |

Energies

Energy Value Units
SCF Done: -1059.32056085 Eh
Zero-point correction 0.213651 Eh
Thermal correction to Energy 0.231981 Eh
Thermal correction to Enthalpy 0.232925 Eh
Thermal correction to Gibbs Free Energy 0.165712 Eh
Sum of electronic and zero-point Energies -1059.106910 Eh
Sum of electronic and thermal Energies -1059.088580 Eh
Sum of electronic and thermal Enthalpies -1059.087636 Eh
Sum of electronic and thermal Free Energies -1059.154849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6869 -3.4343 -2.7065 4.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3141 -100.6103 -107.5142 -7.3456 -2.8938 4.2750

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