GENERAL INFO

Title: 000092415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 F 3 N 2 O 6
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: -2012.72095765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3053 -2.7304 0.7875 3.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3777 -196.1243 -175.5590 29.3490 0.0207 1.5174

JOB |

Energies

Energy Value Units
SCF Done: -2012.72098617 Eh
Zero-point correction 0.296248 Eh
Thermal correction to Energy 0.325473 Eh
Thermal correction to Enthalpy 0.326417 Eh
Thermal correction to Gibbs Free Energy 0.231363 Eh
Sum of electronic and zero-point Energies -2012.424738 Eh
Sum of electronic and thermal Energies -2012.395514 Eh
Sum of electronic and thermal Enthalpies -2012.394569 Eh
Sum of electronic and thermal Free Energies -2012.489623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8899 0.5802 -1.0453 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0005 -163.5786 -175.7085 6.1895 7.0145 2.1088

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