GENERAL INFO

Title: 000297472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11F6NO2
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: -1266.72248914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6978 -2.0186 1.8808 5.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0726 -113.2284 -116.9885 -0.2305 8.3950 -9.7867

JOB |

Energies

Energy Value Units
SCF Done: -1266.72249319 Eh
Zero-point correction 0.217414 Eh
Thermal correction to Energy 0.237327 Eh
Thermal correction to Enthalpy 0.238271 Eh
Thermal correction to Gibbs Free Energy 0.166845 Eh
Sum of electronic and zero-point Energies -1266.505079 Eh
Sum of electronic and thermal Energies -1266.485166 Eh
Sum of electronic and thermal Enthalpies -1266.484222 Eh
Sum of electronic and thermal Free Energies -1266.555648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6529 2.5817 -1.1667 5.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0201 -108.0875 -121.5029 -7.0380 -2.9111 -7.3211

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