GENERAL INFO

Title: 000137446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -775.151318732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0954 -5.4861 0.1380 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0046 -74.9373 -81.5813 10.0281 0.3675 -0.2267

JOB |

Energies

Energy Value Units
SCF Done: -775.151303843 Eh
Zero-point correction 0.131522 Eh
Thermal correction to Energy 0.144186 Eh
Thermal correction to Enthalpy 0.145130 Eh
Thermal correction to Gibbs Free Energy 0.090071 Eh
Sum of electronic and zero-point Energies -775.019782 Eh
Sum of electronic and thermal Energies -775.007118 Eh
Sum of electronic and thermal Enthalpies -775.006174 Eh
Sum of electronic and thermal Free Energies -775.061233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2206 5.4611 -0.0445 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1751 -75.1305 -81.5789 -11.5049 -0.2781 0.0686

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