GENERAL INFO

Title: 000067869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -812.330068182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1732 0.6782 -0.1058 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5167 -67.0916 -83.1095 3.6651 -0.1384 -0.6657

JOB |

Energies

Energy Value Units
SCF Done: -812.330069681 Eh
Zero-point correction 0.132685 Eh
Thermal correction to Energy 0.144053 Eh
Thermal correction to Enthalpy 0.144997 Eh
Thermal correction to Gibbs Free Energy 0.095267 Eh
Sum of electronic and zero-point Energies -812.197384 Eh
Sum of electronic and thermal Energies -812.186017 Eh
Sum of electronic and thermal Enthalpies -812.185073 Eh
Sum of electronic and thermal Free Energies -812.234802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1686 0.7068 0.0079 3.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0557 -67.1540 -83.1399 -3.8449 0.0267 0.0132

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