GENERAL INFO

Title: 000236799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13F2NO4
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: -1057.30319491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9864 -0.8266 -1.7172 2.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8976 -122.5085 -112.2709 0.0462 -6.5216 -9.7374

JOB |

Energies

Energy Value Units
SCF Done: -1057.30319090 Eh
Zero-point correction 0.242089 Eh
Thermal correction to Energy 0.261963 Eh
Thermal correction to Enthalpy 0.262907 Eh
Thermal correction to Gibbs Free Energy 0.190907 Eh
Sum of electronic and zero-point Energies -1057.061102 Eh
Sum of electronic and thermal Energies -1057.041228 Eh
Sum of electronic and thermal Enthalpies -1057.040284 Eh
Sum of electronic and thermal Free Energies -1057.112284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 0.2909 -1.5488 2.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8301 -117.8522 -116.9148 3.7655 5.1770 11.0306

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