GENERAL INFO

Title: 000185017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 F 1 N 1 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: -1529.23093471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7771 -3.5625 -1.1670 3.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8622 -139.1384 -141.0449 -9.6099 11.3499 -2.9853

JOB |

Energies

Energy Value Units
SCF Done: -1529.23094456 Eh
Zero-point correction 0.215437 Eh
Thermal correction to Energy 0.234285 Eh
Thermal correction to Enthalpy 0.235229 Eh
Thermal correction to Gibbs Free Energy 0.165533 Eh
Sum of electronic and zero-point Energies -1529.015507 Eh
Sum of electronic and thermal Energies -1528.996659 Eh
Sum of electronic and thermal Enthalpies -1528.995715 Eh
Sum of electronic and thermal Free Energies -1529.065411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5445 -3.7893 0.0173 3.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9948 -140.6035 -140.7479 -4.4033 11.4892 -1.6617

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