GENERAL INFO

Title: 000164189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 1 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: -884.887429672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4496 0.9611 1.1251 5.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5427 -96.6790 -114.3264 -8.7295 9.3176 -4.7953

JOB |

Energies

Energy Value Units
SCF Done: -884.887475341 Eh
Zero-point correction 0.264095 Eh
Thermal correction to Energy 0.280429 Eh
Thermal correction to Enthalpy 0.281373 Eh
Thermal correction to Gibbs Free Energy 0.216530 Eh
Sum of electronic and zero-point Energies -884.623381 Eh
Sum of electronic and thermal Energies -884.607046 Eh
Sum of electronic and thermal Enthalpies -884.606102 Eh
Sum of electronic and thermal Free Energies -884.670946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3578 -0.6479 1.6633 5.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6515 -95.8342 -116.7052 -10.8467 -8.8610 0.2332

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