GENERAL INFO

Title: 000193152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116185
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: -815.621391762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1948 1.3650 0.3226 7.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2980 -83.9187 -90.1158 -5.9203 0.4576 -0.3876

JOB |

Energies

Energy Value Units
SCF Done: -815.621398309 Eh
Zero-point correction 0.182427 Eh
Thermal correction to Energy 0.197150 Eh
Thermal correction to Enthalpy 0.198094 Eh
Thermal correction to Gibbs Free Energy 0.139656 Eh
Sum of electronic and zero-point Energies -815.438971 Eh
Sum of electronic and thermal Energies -815.424248 Eh
Sum of electronic and thermal Enthalpies -815.423304 Eh
Sum of electronic and thermal Free Energies -815.481742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1846 1.4541 0.0116 7.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6006 -83.9503 -90.1324 5.5144 0.0138 -0.0042

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