GENERAL INFO

Title: 000198806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 3 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: -1250.80048165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9234 -1.4208 3.5028 3.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3271 -119.3241 -142.4073 -11.1477 -5.1492 1.0149

JOB |

Energies

Energy Value Units
SCF Done: -1250.80045092 Eh
Zero-point correction 0.266634 Eh
Thermal correction to Energy 0.287006 Eh
Thermal correction to Enthalpy 0.287950 Eh
Thermal correction to Gibbs Free Energy 0.215449 Eh
Sum of electronic and zero-point Energies -1250.533817 Eh
Sum of electronic and thermal Energies -1250.513445 Eh
Sum of electronic and thermal Enthalpies -1250.512501 Eh
Sum of electronic and thermal Free Energies -1250.585002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 -0.6025 -3.7815 3.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2139 -119.7566 -141.5003 10.6102 -4.4730 4.4887

Report data Creative Commons License
This HTML file Creative Commons License