GENERAL INFO

Title: 000190653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 2 O 3
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: -1051.22951402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2514 -1.6168 3.4007 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3669 -105.3824 -128.4878 -1.3581 7.7859 -3.2930

JOB |

Energies

Energy Value Units
SCF Done: -1051.22955534 Eh
Zero-point correction 0.259541 Eh
Thermal correction to Energy 0.278740 Eh
Thermal correction to Enthalpy 0.279684 Eh
Thermal correction to Gibbs Free Energy 0.207872 Eh
Sum of electronic and zero-point Energies -1050.970014 Eh
Sum of electronic and thermal Energies -1050.950815 Eh
Sum of electronic and thermal Enthalpies -1050.949871 Eh
Sum of electronic and thermal Free Energies -1051.021684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7789 1.1995 -3.7010 3.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1844 -107.3677 -125.8300 -1.8130 -10.2573 -3.9561

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