GENERAL INFO

Title: 000128156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -809.017174639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5145 0.8699 -0.1580 2.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8559 -98.8627 -101.6717 -2.5619 0.9708 -2.3675

JOB |

Energies

Energy Value Units
SCF Done: -809.017128441 Eh
Zero-point correction 0.267392 Eh
Thermal correction to Energy 0.283130 Eh
Thermal correction to Enthalpy 0.284075 Eh
Thermal correction to Gibbs Free Energy 0.222752 Eh
Sum of electronic and zero-point Energies -808.749736 Eh
Sum of electronic and thermal Energies -808.733998 Eh
Sum of electronic and thermal Enthalpies -808.733054 Eh
Sum of electronic and thermal Free Energies -808.794376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5114 -0.8591 -0.2456 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6041 -99.3462 -101.1960 -2.3114 -1.1202 2.5799

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