GENERAL INFO

Title: 000096748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 3 N 1 O 3
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: -887.325986477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1767 4.6285 2.0033 5.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4033 -82.8749 -86.6814 -8.7042 -5.2882 0.9645

JOB |

Energies

Energy Value Units
SCF Done: -887.325956248 Eh
Zero-point correction 0.133597 Eh
Thermal correction to Energy 0.147618 Eh
Thermal correction to Enthalpy 0.148562 Eh
Thermal correction to Gibbs Free Energy 0.089837 Eh
Sum of electronic and zero-point Energies -887.192359 Eh
Sum of electronic and thermal Energies -887.178338 Eh
Sum of electronic and thermal Enthalpies -887.177394 Eh
Sum of electronic and thermal Free Energies -887.236120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2886 -4.8573 -1.2522 5.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7593 -82.9194 -86.9983 9.9995 4.0674 0.1277

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