GENERAL INFO

Title: 000243308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F3N2O5
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: -1283.10499260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1336 0.1957 -4.9241 5.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1411 -153.3089 -130.0886 14.1305 -10.0098 -0.5129

JOB |

Energies

Energy Value Units
SCF Done: -1283.10492752 Eh
Zero-point correction 0.186507 Eh
Thermal correction to Energy 0.205276 Eh
Thermal correction to Enthalpy 0.206220 Eh
Thermal correction to Gibbs Free Energy 0.136443 Eh
Sum of electronic and zero-point Energies -1282.918420 Eh
Sum of electronic and thermal Energies -1282.899651 Eh
Sum of electronic and thermal Enthalpies -1282.898707 Eh
Sum of electronic and thermal Free Energies -1282.968484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2256 0.4411 -4.8480 5.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5428 -150.4865 -131.1392 15.1850 -10.8960 -1.1008

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