GENERAL INFO

Title: 000113508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 3 N 2 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: -831.612257844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3396 6.6269 -0.4973 6.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8737 -88.2306 -89.0037 -9.1150 5.0877 3.4997

JOB |

Energies

Energy Value Units
SCF Done: -831.612248405 Eh
Zero-point correction 0.169989 Eh
Thermal correction to Energy 0.183504 Eh
Thermal correction to Enthalpy 0.184449 Eh
Thermal correction to Gibbs Free Energy 0.127796 Eh
Sum of electronic and zero-point Energies -831.442259 Eh
Sum of electronic and thermal Energies -831.428744 Eh
Sum of electronic and thermal Enthalpies -831.427800 Eh
Sum of electronic and thermal Free Energies -831.484453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4274 6.6743 1.1077 6.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2436 -85.4343 -86.8400 7.1285 3.5656 -0.4161

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