GENERAL INFO

Title: 000291641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18F3NO5
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: -1197.14595909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8027 4.2897 1.1872 5.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9588 -109.3722 -133.9555 15.7724 -5.9760 -2.6646

JOB |

Energies

Energy Value Units
SCF Done: -1197.14587103 Eh
Zero-point correction 0.296383 Eh
Thermal correction to Energy 0.319848 Eh
Thermal correction to Enthalpy 0.320792 Eh
Thermal correction to Gibbs Free Energy 0.240154 Eh
Sum of electronic and zero-point Energies -1196.849488 Eh
Sum of electronic and thermal Energies -1196.826023 Eh
Sum of electronic and thermal Enthalpies -1196.825079 Eh
Sum of electronic and thermal Free Energies -1196.905717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4809 4.2106 -2.1062 5.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6807 -110.5664 -134.0892 -17.4618 -3.6693 0.1406

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