GENERAL INFO

Title: 000101062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 F 1 N 3 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: -1604.90446115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2690 -4.3714 -2.0463 5.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4122 -149.2935 -155.5657 -12.5242 9.8947 -3.2625

JOB |

Energies

Energy Value Units
SCF Done: -1604.90439432 Eh
Zero-point correction 0.278961 Eh
Thermal correction to Energy 0.300876 Eh
Thermal correction to Enthalpy 0.301821 Eh
Thermal correction to Gibbs Free Energy 0.226611 Eh
Sum of electronic and zero-point Energies -1604.625434 Eh
Sum of electronic and thermal Energies -1604.603518 Eh
Sum of electronic and thermal Enthalpies -1604.602574 Eh
Sum of electronic and thermal Free Energies -1604.677783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9074 3.5406 2.4851 5.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9663 -145.4708 -154.9282 12.1935 -8.1029 -5.1645

Report data Creative Commons License
This HTML file Creative Commons License