GENERAL INFO

Title: 000207131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 3 N 2 O 4
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: -1172.52122354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1211 -1.9761 -1.5932 5.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8514 -136.3763 -118.8162 27.5863 12.9819 1.5741

JOB |

Energies

Energy Value Units
SCF Done: -1172.52117879 Eh
Zero-point correction 0.226233 Eh
Thermal correction to Energy 0.245333 Eh
Thermal correction to Enthalpy 0.246277 Eh
Thermal correction to Gibbs Free Energy 0.174771 Eh
Sum of electronic and zero-point Energies -1172.294946 Eh
Sum of electronic and thermal Energies -1172.275846 Eh
Sum of electronic and thermal Enthalpies -1172.274901 Eh
Sum of electronic and thermal Free Energies -1172.346408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9084 -2.7340 1.0499 5.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8632 -129.7586 -120.5499 -32.2188 5.9015 -4.6410

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