GENERAL INFO

Title: 000155241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -965.687458821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8280 -1.5427 -1.5743 3.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6746 -100.2171 -95.6403 12.1185 -10.3906 -3.3983

JOB |

Energies

Energy Value Units
SCF Done: -965.687467030 Eh
Zero-point correction 0.175788 Eh
Thermal correction to Energy 0.189408 Eh
Thermal correction to Enthalpy 0.190352 Eh
Thermal correction to Gibbs Free Energy 0.134363 Eh
Sum of electronic and zero-point Energies -965.511679 Eh
Sum of electronic and thermal Energies -965.498059 Eh
Sum of electronic and thermal Enthalpies -965.497115 Eh
Sum of electronic and thermal Free Energies -965.553104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8235 1.5294 -1.5954 3.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6186 -100.0779 -95.8626 12.0179 10.4318 3.3070

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