GENERAL INFO

Title: 000039407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 1 N 1 O 2
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: -730.508033564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7543 1.7232 1.7547 2.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2799 -85.8192 -87.7581 -2.2483 -9.7906 6.1693

JOB |

Energies

Energy Value Units
SCF Done: -730.508010109 Eh
Zero-point correction 0.209377 Eh
Thermal correction to Energy 0.224178 Eh
Thermal correction to Enthalpy 0.225122 Eh
Thermal correction to Gibbs Free Energy 0.165020 Eh
Sum of electronic and zero-point Energies -730.298633 Eh
Sum of electronic and thermal Energies -730.283832 Eh
Sum of electronic and thermal Enthalpies -730.282888 Eh
Sum of electronic and thermal Free Energies -730.342990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7499 -2.0277 -1.3941 2.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2348 -83.9136 -89.5562 3.9721 8.7669 5.3523

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