GENERAL INFO

Title: 000210205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 2 F 3 N 2 O 1
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: -2172.67793832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2321 -1.9498 -1.0188 3.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4068 -169.1913 -166.0063 -0.8801 12.8733 -13.6057

JOB |

Energies

Energy Value Units
SCF Done: -2172.67798139 Eh
Zero-point correction 0.285027 Eh
Thermal correction to Energy 0.309361 Eh
Thermal correction to Enthalpy 0.310305 Eh
Thermal correction to Gibbs Free Energy 0.226750 Eh
Sum of electronic and zero-point Energies -2172.392954 Eh
Sum of electronic and thermal Energies -2172.368621 Eh
Sum of electronic and thermal Enthalpies -2172.367676 Eh
Sum of electronic and thermal Free Energies -2172.451231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1702 0.8489 -2.0962 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2540 -155.8521 -181.1661 -10.4329 -11.9284 4.3922

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