GENERAL INFO

Title: 000155540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 5 Cl 1 F 9 N 3 O 4
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: -2396.11527076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7974 -0.8490 1.2063 1.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8316 -199.3712 -202.3717 -2.5255 -4.6535 6.2890

JOB |

Energies

Energy Value Units
SCF Done: -2396.11523836 Eh
Zero-point correction 0.195707 Eh
Thermal correction to Energy 0.224487 Eh
Thermal correction to Enthalpy 0.225431 Eh
Thermal correction to Gibbs Free Energy 0.130919 Eh
Sum of electronic and zero-point Energies -2395.919532 Eh
Sum of electronic and thermal Energies -2395.890752 Eh
Sum of electronic and thermal Enthalpies -2395.889808 Eh
Sum of electronic and thermal Free Energies -2395.984320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9222 1.3404 0.4052 1.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5580 -206.0597 -194.6565 0.5638 4.6014 -2.5543

Report data Creative Commons License
This HTML file Creative Commons License