GENERAL INFO

Title: 000070023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 4 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: -837.486770530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2570 -1.8321 -1.5792 5.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3272 -72.1767 -83.2414 3.4366 -6.4801 4.0568

JOB |

Energies

Energy Value Units
SCF Done: -837.486755641 Eh
Zero-point correction 0.141671 Eh
Thermal correction to Energy 0.154874 Eh
Thermal correction to Enthalpy 0.155818 Eh
Thermal correction to Gibbs Free Energy 0.100215 Eh
Sum of electronic and zero-point Energies -837.345084 Eh
Sum of electronic and thermal Energies -837.331882 Eh
Sum of electronic and thermal Enthalpies -837.330938 Eh
Sum of electronic and thermal Free Energies -837.386540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2113 1.9452 -1.5954 5.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8524 -72.1607 -83.1916 3.7524 6.2373 -3.9382

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