GENERAL INFO

Title: 000081171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50155
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: -812.206456773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0365 3.0398 -0.0004 3.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3080 -71.1195 -80.3375 2.2522 0.0129 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -812.206457043 Eh
Zero-point correction 0.130735 Eh
Thermal correction to Energy 0.142142 Eh
Thermal correction to Enthalpy 0.143086 Eh
Thermal correction to Gibbs Free Energy 0.093046 Eh
Sum of electronic and zero-point Energies -812.075722 Eh
Sum of electronic and thermal Energies -812.064315 Eh
Sum of electronic and thermal Enthalpies -812.063371 Eh
Sum of electronic and thermal Free Energies -812.113411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0251 3.0437 -0.0007 3.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4662 -70.8266 -80.3375 -2.5734 0.0037 -0.0084

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