GENERAL INFO

Title: 000250401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NO3
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: -965.939010901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2729 5.8719 -2.0476 7.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1066 -84.3274 -97.8853 8.9830 1.0083 1.9172

JOB |

Energies

Energy Value Units
SCF Done: -965.938978872 Eh
Zero-point correction 0.190816 Eh
Thermal correction to Energy 0.207502 Eh
Thermal correction to Enthalpy 0.208447 Eh
Thermal correction to Gibbs Free Energy 0.144603 Eh
Sum of electronic and zero-point Energies -965.748163 Eh
Sum of electronic and thermal Energies -965.731477 Eh
Sum of electronic and thermal Enthalpies -965.730532 Eh
Sum of electronic and thermal Free Energies -965.794375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3257 5.8672 1.9479 7.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3524 -84.0386 -98.0665 -8.7634 0.7587 -0.9416

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