GENERAL INFO

Title: 000209733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.835355384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7226 2.8059 0.0317 17.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3506 -77.6892 -90.6552 0.5782 0.2549 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -868.835354558 Eh
Zero-point correction 0.167396 Eh
Thermal correction to Energy 0.180590 Eh
Thermal correction to Enthalpy 0.181534 Eh
Thermal correction to Gibbs Free Energy 0.125515 Eh
Sum of electronic and zero-point Energies -868.667958 Eh
Sum of electronic and thermal Energies -868.654765 Eh
Sum of electronic and thermal Enthalpies -868.653821 Eh
Sum of electronic and thermal Free Energies -868.709839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1689 2.7301 0.0504 18.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9698 -77.8228 -90.6545 0.5466 0.3360 0.0189

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