GENERAL INFO

Title: 000294102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11F12NO2
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: -1903.36247044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4925 -3.2373 1.9208 4.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6045 -151.0990 -162.7487 -2.1475 -5.4982 -4.8328

JOB |

Energies

Energy Value Units
SCF Done: -1903.36249274 Eh
Zero-point correction 0.239675 Eh
Thermal correction to Energy 0.267884 Eh
Thermal correction to Enthalpy 0.268828 Eh
Thermal correction to Gibbs Free Energy 0.178478 Eh
Sum of electronic and zero-point Energies -1903.122818 Eh
Sum of electronic and thermal Energies -1903.094609 Eh
Sum of electronic and thermal Enthalpies -1903.093665 Eh
Sum of electronic and thermal Free Energies -1903.184014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4662 -2.9426 -2.3633 4.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6456 -152.8985 -161.1638 2.5664 -5.2571 6.1577

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