GENERAL INFO

Title: 000052343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 3 N 1 O 3
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: -1082.50876368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2898 -2.8066 -1.1350 6.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2900 -117.1898 -116.5423 -6.2997 -12.9153 4.3673

JOB |

Energies

Energy Value Units
SCF Done: -1082.50867486 Eh
Zero-point correction 0.252541 Eh
Thermal correction to Energy 0.271157 Eh
Thermal correction to Enthalpy 0.272101 Eh
Thermal correction to Gibbs Free Energy 0.202570 Eh
Sum of electronic and zero-point Energies -1082.256134 Eh
Sum of electronic and thermal Energies -1082.237518 Eh
Sum of electronic and thermal Enthalpies -1082.236574 Eh
Sum of electronic and thermal Free Energies -1082.306105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3129 -1.7779 2.3991 6.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4549 -120.7313 -112.7780 -1.5722 -14.3740 -1.8866

Report data Creative Commons License
This HTML file Creative Commons License