GENERAL INFO

Title: 000155533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 1 F 6 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: -2059.37077782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5979 -0.9087 -4.3695 5.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3100 -182.3177 -161.1135 5.3332 15.1294 -3.6764

JOB |

Energies

Energy Value Units
SCF Done: -2059.37082903 Eh
Zero-point correction 0.192838 Eh
Thermal correction to Energy 0.217448 Eh
Thermal correction to Enthalpy 0.218392 Eh
Thermal correction to Gibbs Free Energy 0.136288 Eh
Sum of electronic and zero-point Energies -2059.177991 Eh
Sum of electronic and thermal Energies -2059.153381 Eh
Sum of electronic and thermal Enthalpies -2059.152437 Eh
Sum of electronic and thermal Free Energies -2059.234541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6378 -3.0029 -3.2693 5.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0862 -180.4056 -163.3681 12.6343 10.8717 7.5730

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