GENERAL INFO

Title: 000139793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 3 N 1 O 1
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: -815.661911268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6620 -3.1428 -0.0508 5.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2591 -83.6911 -89.6627 -4.0487 0.3180 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -815.661896454 Eh
Zero-point correction 0.182449 Eh
Thermal correction to Energy 0.196411 Eh
Thermal correction to Enthalpy 0.197355 Eh
Thermal correction to Gibbs Free Energy 0.139925 Eh
Sum of electronic and zero-point Energies -815.479447 Eh
Sum of electronic and thermal Energies -815.465485 Eh
Sum of electronic and thermal Enthalpies -815.464541 Eh
Sum of electronic and thermal Free Energies -815.521971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5884 3.2490 0.0583 5.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9290 -84.1661 -89.6609 3.9460 -0.3292 -0.0159

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