GENERAL INFO

Title: 000207818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -852.485463881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2385 0.8379 -0.8110 5.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8591 -81.5749 -91.8820 1.6151 3.5337 3.1877

JOB |

Energies

Energy Value Units
SCF Done: -852.485470189 Eh
Zero-point correction 0.167781 Eh
Thermal correction to Energy 0.180926 Eh
Thermal correction to Enthalpy 0.181870 Eh
Thermal correction to Gibbs Free Energy 0.127523 Eh
Sum of electronic and zero-point Energies -852.317689 Eh
Sum of electronic and thermal Energies -852.304544 Eh
Sum of electronic and thermal Enthalpies -852.303600 Eh
Sum of electronic and thermal Free Energies -852.357947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2843 0.7641 -0.5416 5.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8235 -81.6374 -91.4219 1.8597 2.9074 3.2264

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