GENERAL INFO

Title: 000185940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 F 3 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: -1570.37776139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4129 0.8660 0.3951 4.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2022 -142.6153 -122.6894 3.7006 1.2450 2.1699

JOB |

Energies

Energy Value Units
SCF Done: -1570.37768429 Eh
Zero-point correction 0.165741 Eh
Thermal correction to Energy 0.184894 Eh
Thermal correction to Enthalpy 0.185839 Eh
Thermal correction to Gibbs Free Energy 0.117438 Eh
Sum of electronic and zero-point Energies -1570.211943 Eh
Sum of electronic and thermal Energies -1570.192790 Eh
Sum of electronic and thermal Enthalpies -1570.191846 Eh
Sum of electronic and thermal Free Energies -1570.260246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3467 -1.0799 0.5670 4.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4011 -142.0195 -122.8274 4.9381 -2.6433 2.7166

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