GENERAL INFO

Title: 000056244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -786.785383001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6494 0.7289 -1.5788 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4624 -83.4784 -100.9587 -11.2273 6.2411 -4.2838

JOB |

Energies

Energy Value Units
SCF Done: -786.785362821 Eh
Zero-point correction 0.233045 Eh
Thermal correction to Energy 0.249217 Eh
Thermal correction to Enthalpy 0.250162 Eh
Thermal correction to Gibbs Free Energy 0.189530 Eh
Sum of electronic and zero-point Energies -786.552318 Eh
Sum of electronic and thermal Energies -786.536145 Eh
Sum of electronic and thermal Enthalpies -786.535201 Eh
Sum of electronic and thermal Free Energies -786.595833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6367 1.3438 -1.1227 2.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2378 -81.4892 -101.8850 -10.9133 2.6058 3.3296

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