GENERAL INFO

Title: 000127557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 2 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: -1188.45069360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0221 4.7811 0.7788 4.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2158 -137.8427 -130.5786 -6.4345 -1.4590 2.5286

JOB |

Energies

Energy Value Units
SCF Done: -1188.45070483 Eh
Zero-point correction 0.257283 Eh
Thermal correction to Energy 0.277821 Eh
Thermal correction to Enthalpy 0.278765 Eh
Thermal correction to Gibbs Free Energy 0.206392 Eh
Sum of electronic and zero-point Energies -1188.193422 Eh
Sum of electronic and thermal Energies -1188.172884 Eh
Sum of electronic and thermal Enthalpies -1188.171939 Eh
Sum of electronic and thermal Free Energies -1188.244313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 4.8413 0.1559 4.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1321 -137.0084 -131.8312 6.5007 -0.8268 -3.7538

Report data Creative Commons License
This HTML file Creative Commons License