GENERAL INFO

Title: 000129764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 F 4 N 1 O 6
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: -1559.31555775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7090 3.6754 0.3461 4.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8619 -140.3987 -167.9928 -19.1673 -9.6218 8.7564

JOB |

Energies

Energy Value Units
SCF Done: -1559.31552817 Eh
Zero-point correction 0.278353 Eh
Thermal correction to Energy 0.305258 Eh
Thermal correction to Enthalpy 0.306203 Eh
Thermal correction to Gibbs Free Energy 0.217977 Eh
Sum of electronic and zero-point Energies -1559.037175 Eh
Sum of electronic and thermal Energies -1559.010270 Eh
Sum of electronic and thermal Enthalpies -1559.009326 Eh
Sum of electronic and thermal Free Energies -1559.097551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7302 3.6517 0.4680 4.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4253 -141.1080 -166.2925 -18.0440 -10.8133 10.8987

Report data Creative Commons License
This HTML file Creative Commons License