GENERAL INFO

Title: 000254918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19F2NO4
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: -1098.85251170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0440 1.1146 -5.2407 6.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4232 -125.5678 -126.1441 -4.4077 -0.4145 -2.9131

JOB |

Energies

Energy Value Units
SCF Done: -1098.85246979 Eh
Zero-point correction 0.314214 Eh
Thermal correction to Energy 0.337558 Eh
Thermal correction to Enthalpy 0.338503 Eh
Thermal correction to Gibbs Free Energy 0.258680 Eh
Sum of electronic and zero-point Energies -1098.538256 Eh
Sum of electronic and thermal Energies -1098.514911 Eh
Sum of electronic and thermal Enthalpies -1098.513967 Eh
Sum of electronic and thermal Free Energies -1098.593789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7478 1.2205 5.3795 6.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3459 -127.0437 -125.5420 5.8828 -0.2407 -2.0727

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