GENERAL INFO

Title: 000251270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NO2
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: -890.798204423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3255 1.2339 0.0012 5.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4942 -89.7927 -95.3081 -18.3339 0.0036 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -890.798207400 Eh
Zero-point correction 0.187129 Eh
Thermal correction to Energy 0.201964 Eh
Thermal correction to Enthalpy 0.202908 Eh
Thermal correction to Gibbs Free Energy 0.143702 Eh
Sum of electronic and zero-point Energies -890.611078 Eh
Sum of electronic and thermal Energies -890.596243 Eh
Sum of electronic and thermal Enthalpies -890.595299 Eh
Sum of electronic and thermal Free Energies -890.654505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3316 1.2076 -0.0008 5.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9929 -89.3891 -95.3082 17.9149 -0.0009 -0.0017

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