GENERAL INFO

Title: 000194142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 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: -671.393180238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4297 -0.8398 -0.2109 3.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6070 -56.5203 -83.8308 -9.3395 3.6400 2.3499

JOB |

Energies

Energy Value Units
SCF Done: -671.393132001 Eh
Zero-point correction 0.194645 Eh
Thermal correction to Energy 0.207856 Eh
Thermal correction to Enthalpy 0.208801 Eh
Thermal correction to Gibbs Free Energy 0.154742 Eh
Sum of electronic and zero-point Energies -671.198487 Eh
Sum of electronic and thermal Energies -671.185276 Eh
Sum of electronic and thermal Enthalpies -671.184331 Eh
Sum of electronic and thermal Free Energies -671.238390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3986 0.9447 0.2632 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4567 -57.2319 -83.6158 10.6829 -3.0037 3.2541

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