GENERAL INFO

Title: 000136209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 3 N 1 O 2
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: -737.383561878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9098 -1.2622 0.1493 2.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9276 -67.6273 -71.0082 -7.3319 0.0594 -0.1171

JOB |

Energies

Energy Value Units
SCF Done: -737.383525470 Eh
Zero-point correction 0.141562 Eh
Thermal correction to Energy 0.154356 Eh
Thermal correction to Enthalpy 0.155300 Eh
Thermal correction to Gibbs Free Energy 0.100163 Eh
Sum of electronic and zero-point Energies -737.241964 Eh
Sum of electronic and thermal Energies -737.229170 Eh
Sum of electronic and thermal Enthalpies -737.228226 Eh
Sum of electronic and thermal Free Energies -737.283362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8865 1.2837 -0.2364 2.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5168 -67.8681 -70.9685 7.1188 -0.5804 -0.3745

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