GENERAL INFO

Title: 000251715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13F2NO3
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: -944.042678966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9071 2.5306 -2.7938 4.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2951 -106.6992 -109.6814 -3.7217 1.4617 -0.4496

JOB |

Energies

Energy Value Units
SCF Done: -944.042644630 Eh
Zero-point correction 0.235352 Eh
Thermal correction to Energy 0.252331 Eh
Thermal correction to Enthalpy 0.253275 Eh
Thermal correction to Gibbs Free Energy 0.188010 Eh
Sum of electronic and zero-point Energies -943.807293 Eh
Sum of electronic and thermal Energies -943.790314 Eh
Sum of electronic and thermal Enthalpies -943.789369 Eh
Sum of electronic and thermal Free Energies -943.854635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4092 3.5316 -1.8414 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3320 -108.0875 -109.7078 -1.6908 -1.2792 1.0479

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