GENERAL INFO

Title: 000041885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27129
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: -786.783648737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9888 0.5301 0.2054 1.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3802 -80.4865 -98.3684 -5.9599 2.9326 -7.5243

JOB |

Energies

Energy Value Units
SCF Done: -786.783665620 Eh
Zero-point correction 0.232863 Eh
Thermal correction to Energy 0.249092 Eh
Thermal correction to Enthalpy 0.250036 Eh
Thermal correction to Gibbs Free Energy 0.189223 Eh
Sum of electronic and zero-point Energies -786.550803 Eh
Sum of electronic and thermal Energies -786.534574 Eh
Sum of electronic and thermal Enthalpies -786.533630 Eh
Sum of electronic and thermal Free Energies -786.594443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9843 -0.4085 -0.4074 1.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4166 -77.6231 -101.1492 6.0546 0.2543 0.4268

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