GENERAL INFO

Title: 000277284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2F4N2O
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: -2041.10252400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1195 5.4405 -0.0020 5.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4904 -140.4928 -148.9091 -12.6488 -0.0089 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -2041.10251746 Eh
Zero-point correction 0.196905 Eh
Thermal correction to Energy 0.216873 Eh
Thermal correction to Enthalpy 0.217818 Eh
Thermal correction to Gibbs Free Energy 0.145323 Eh
Sum of electronic and zero-point Energies -2040.905612 Eh
Sum of electronic and thermal Energies -2040.885644 Eh
Sum of electronic and thermal Enthalpies -2040.884700 Eh
Sum of electronic and thermal Free Energies -2040.957195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0495 5.4545 -0.0008 5.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6108 -139.6481 -148.9091 15.4542 -0.0145 0.0029

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